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C21H21N3O6 Thymidine, α - [(1-naphthalenylmethyl) amino] - α-oxo- (ACI)
Nọmba ndekọ CAS
1262015-90-6
| Njirimara anụ ahụ igodo | Uru | Ọnọdụ |
| Ibu molekụla | 411.41 | - |
| Njupụta (buru amụma) | 1.460±0.06 g/cm3 | Okpomọkụ: 20 °C; Pịa: 760 Torr |
| pKa (buru amụma) | 8.23± 0.10 | Okpomọkụ kachasị acidic: 25 Celsius |
Ọchịchị Canonical
O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(CO)C(O)C4
Isomeric SMILES
O=C1N(C=C(C(NCC=2C3=C(C=CC2)C=CC=C3=O)C(=O)N1)[C@@H]4O[C@H](CO) )[C@@H](O)C4
InChi
InChi= 1S/C21H21N3O6/c25-11-17-16(26)8-18(30-17)24-10-15(20(28)23-21(24)29)19(27)22-9- 13-6-3-5-12-4-1-2-7-14(12)13/h1- 7,10,16-18,25-26H,8-9,11H2,(H,22,27 )(H,23,28,29)/t16-,17+,18+/m0/s1
Igodo InChi
UDHOSZAWIHGTB-RCCFBDPRSA-N
3 Aha ndị ọzọ maka ihe a
α - [(1-Naphthalenylmethyl) amino] - α-oxothymidine (ACI); (NapdU); 87: PN: WO2020081510 SEQID: 87 kwuru usoro
Ngwongwo dị
Usoro ndu
Chemical
Njupụta
Lipinski
Ọdịdị metụtara
| Ngwongwo | Uru | Ọnọdụ | Isi mmalite |
| Ihe kpatara bioconcentration | 3.23 | pH 1; Okpomọkụ: 25 Celsius C | (1) ACD |
| Ihe kpatara bioconcentration | 3.23 | pH 2; Okpomọkụ: 25 Celsius C | (1) ACD |
| Ihe kpatara bioconcentration | 3.23 | pH 3; Okpomọkụ: 25 Celsius C | (1) ACD |
| Ihe kpatara bioconcentration | 3.23 | pH 4; Okpomọkụ: 25 Celsius C | (1) ACD |
| Ihe kpatara bioconcentration | 3.23 | pH 5; Okpomọkụ: 25 Celsius C | (1) ACD |
| Ihe kpatara bioconcentration | 3.19 | pH 6; Okpomọkụ: 25 Celsius C | (1) ACD |
| Ihe kpatara bioconcentration | 2.85 | pH 7; Okpomọkụ: 25 Celsius C | (1) ACD |
| Ihe kpatara bioconcentration | 1.40 | pH 8; Okpomọkụ: 25 Celsius C | (1) ACD |
| Ihe kpatara bioconcentration | 1.0 | pH 9; Okpomọkụ: 25 Celsius C | (1) ACD |
| Ihe kpatara bioconcentration | 1.0 | pH 10; Okpomọkụ: 25 Celsius C | (1) ACD |
(1) Gbakọọ site na iji Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Isi mmalite Ọnọdụ Uru Ala |
| 80.5 pH 1; Okpomọkụ: 25 Celsius C (1) ACD |
| 80.5 pH 2; Okpomọkụ: 25 Celsius C (1) ACD |
| 80.5 pH 3; Okpomọkụ: 25 Celsius C (1) ACD |
| 80.5 pH 4; Okpomọkụ: 25 Celsius C (1) ACD |
| Koc 80.4 pH 5; Okpomọkụ: 25 Celsius C (1) ACD |
| Koc 79.5 pH 6; Okpomọkụ: 25 Celsius C (1) ACD |
| Koc 71.1 pH 7; Okpomọkụ: 25 Celsius C (1) ACD |
| Koc 34.9 pH 8; Okpomọkụ: 25 Celsius C (1) ACD |
| Koc 6.35 pH 9; Okpomọkụ: 25 Celsius C (1) ACD |
| Koc 1.39 pH 10; Okpomọkụ: 25 Celsius C (1) ACD |
| logD 0.97 pH 1; Okpomọkụ: 25 Celsius C (1) ACD |
| logD 0.97 pH 2; Okpomọkụ: 25 Celsius C (1) ACD |
| Ngwongwo | Uru | Ọnọdụ | Isi mmalite |
| logD | 0.97 | pH 3; Okpomọkụ: 25 Celsius C | (1) ACD |
| logD | 0.97 | pH 4; Okpomọkụ: 25 Celsius C | (1) ACD |
| logD | 0.97 | pH 5; Okpomọkụ: 25 Celsius C | (1) ACD |
| logD | 0.97 | pH 6; Okpomọkụ: 25 Celsius C | (1) ACD |
| logD | 0.92 | pH 7; Okpomọkụ: 25 Celsius C | (1) ACD |
| logD | 0.61 | pH 8; Okpomọkụ: 25 Celsius C | (1) ACD |
| logD | -0.13 | pH 9; Okpomọkụ: 25 Celsius C | (1) ACD |
| logD | -0.79 | pH 10; Okpomọkụ: 25 Celsius C | (1) ACD |
| logP | 0.973± 0.586 | Okpomọkụ: 25 Celsius C | (1) ACD |
| Ọkachamara Solubility dị n'ime | 5.3 x 10-3 g/L | Okpomọkụ: 25 Celsius C | (1) ACD |
| Uka Solubility | 5.3 x 10-3 g/L | pH 1; Okpomọkụ: 25 Celsius C | (1) ACD |
| Uka Solubility | 5.3 x 10-3 g/L | pH 2; Okpomọkụ: 25 Celsius C | (1) ACD |
| Uka Solubility | 5.3 x 10-3 g/L | pH 3; Okpomọkụ: 25 Celsius C | (1) ACD |
| Uka Solubility | 5.3 x 10-3 g/L | pH 4; Okpomọkụ: 25 Celsius C | (1) ACD |
| Uka Solubility | 5.3 x 10-3 g/L | pH 5; Okpomọkụ: 25 Celsius C | (1) ACD |
| Uka Solubility | 5.3 x 10-3 g/L | pH 6; Okpomọkụ: 25 Celsius C | (1) ACD |
| Uka Solubility | 5.8 x 10-3 g/L | pH 7; Okpomọkụ: 25 Celsius C | (1) ACD |
| Uka Solubility | 0.012 g/L | pH 8; Okpomọkụ: 25 Celsius C | (1) ACD |
| Uka Solubility | 0.066 g/L | pH 9; Okpomọkụ: 25 Celsius C | (1) ACD |
| Uka Solubility | 0.30 g/L | pH 10; Okpomọkụ: 25 Celsius C | (1) ACD |
| Uka Solubility | 5.3 x 10-3 g/L | Mmiri na-enweghị atụ pH 6.37; Okpomọkụ: 25 Celsius C | (1) ACD |
| Solubility dị n'ime Molar | 1.3 x 10-5 mol / l | Okpomọkụ: 25 Celsius C | (1) ACD |
| Solubility Molar | 1.3 x 10-5 mol / l | pH 1; Okpomọkụ: 25 Celsius C | (1) ACD |
| Solubility Molar | 1.3 x 10-5 mol / l | pH 2; Okpomọkụ: 25 Celsius C | (1) ACD |
| Solubility Molar | 1.3 x 10-5 mol / l | pH 3; Okpomọkụ: 25 Celsius C | (1) ACD |
| Solubility Molar | 1.3 x 10-5 mol / l | pH 4; Okpomọkụ: 25 Celsius C | (1) ACD |
| Solubility Molar | 1.3 x 10-5 mol / l | pH 5; Okpomọkụ: 25 Celsius C | (1) ACD |
| Solubility Molar | 1.3 x 10-5 mol / l | pH 6; Okpomọkụ: 25 Celsius C | (1) ACD |
| Solubility Molar | 1.4 x 10-5 mol / l | pH 7; Okpomọkụ: 25 Celsius C | (1) ACD |
| Solubility Molar | 2.9 x 10-5 mol / l | pH 8; Okpomọkụ: 25 Celsius C | (1) ACD |
| Solubility Molar | 1.6 x 10-4 mol / l | pH 9; Okpomọkụ: 25 Celsius C | (1) ACD |
| Solubility Molar | 7.4 x 10-4 mol / l | pH 10; Okpomọkụ: 25 Celsius C | (1) ACD |
| Ngwongwo | Uru | Ọnọdụ | Isi mmalite |
| Solubility Molar | 1.3 x 10-5 mol / l | Mmiri na-enweghị atụ pH 6.37; Okpomọkụ: 25 Celsius C | (1) ACD |
| Ibu molekụla | 411.41 | ||
| pKa | 8.23± 0.10 | Okpomọkụ kachasị acidic: 25 Celsius | (1) ACD |
| pKa | -1.90±0.20 | Okpomọkụ kachasị mma: 25 Celsius | (1) ACD |
(1) Gbakọọ site na iji Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ngwongwo | Uru | Ọnọdụ | Isi mmalite |
| Njupụta | 1.460±0.06 g/cm3 | Okpomọkụ: 20 °C; Pịa: 760 Torr | (1) ACD |
| Olu Molar | 281.6± 3.0 cm3 / mol | Okpomọkụ: 20 °C; Pịa: 760 Torr | (1) ACD |
(1) Gbakọọ site na iji Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ngwongwo | Uru | Ọnọdụ | Isi mmalite |
| Nkwekọrịta na-agbanwe agbanwe n'efu | 7 | (1) ACD | |
| H Ndị nnabata | 9 | (1) ACD | |
| H Ndị na-enye onyinye | 4 | (1) ACD | |
| H Donor/Anabata Nchikota | 13 | (1) ACD | |
| logP | 0.973± 0.586 | Okpomọkụ: 25 Celsius C | (1) ACD |
| Ibu molekụla | 411.41 |
(1) Gbakọọ site na iji Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ngwongwo | Uru | Isi mmalite ọnọdụ |
| Mpaghara elu elu | 128 A2 | (1) ACD |
(1) Gbakọọ site na iji Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra dị
1H NMR
13C NMR
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