C42H52N5O9P Cytidine, N-acetyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O- methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] ( ACI)

produkto

C42H52N5O9P Cytidine, N-acetyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O- methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] ( ACI)

Pangunahing Impormasyon:


Detalye ng Produkto

Mga Tag ng Produkto

Detalye ng sangkap

CAS Registry Number

199593-09-4

Pangunahing Pisikal na Katangian Halaga Kundisyon
Molekular na Timbang 801.87 -
pKa (Hula) 10.18±0.20 Pinakamaasim na Temp: 25 °C

Iba pang Pangalan at Identifier

Canonical SMILES

N#CCCOP(OC1C(OC(N2C=CC(= NC2=O)NC(=O)C)C1OC)COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5 =CC=C(OC)C=C5)N(C(C)C)C(C)C

Isomeric SMILES

C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](OC)[C@@ H](O1)N2C(=O)N=C(NC(C)=O)C=C2)(C3=CC=C(OC)C=C3)(C4=CC =C(OC)C=C4)C5=CC=CC=C5

InChI

InChI= 1S/C42H52N5O9P/c1-28(2)47(29(3)4)57(54-26-12-24-43)56-38-36(55-40(39(38)52-8)46- 25-23-37(44-30(5)48)45-41(46)49)27-53 -42(31-13-10-9-11-14-31,32-15-19-34(50-6)20-16-32)33-17-21-35( 51-7)22-18-33/h9-11,13-23,25,28-29,36,38-40H,12,26-27H2,1-8H3,( H,44,45,48,49)/t36-,38-,39-,40-,57?/m1/s1

Susi ng InChI

WNWUMIPFLOKTEZ-UAQIPLLRSA-N

1 Iba Pang Pangalan para sa Substansyang ito

Cytidine,N-acetyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl-, 3′ - [2-cyanoethyl bis(1-methylethyl)phosphoramidi] (9CI)

Available ang mga property
Biyolohikal
Kemikal
Lipinski
Kaugnay na Istruktura

Biyolohikal

Ari-arian Halaga Kundisyon Pinagmulan
Salik ng Bioconcentration 4.77 pH 1; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 50.1 pH 2; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 2190 pH 3; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 21700 pH 4; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 35700 pH 5; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 37800 pH 6; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 37900 pH 7; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 37300 pH 8; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 31400 pH 9; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 12300 pH 10; Temp: 25 °C (1) ACD

(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Kemikal

Pinagmulan ng Kundisyon ng Halaga ng Ari-arian
Koc 8.29 pH 1; Temp: 25 °C (1) ACD
Koc 87.1 pH 2; Temp: 25 °C (1) ACD
Koc 3800 pH 3; Temp: 25 °C (1) ACD
Koc 37700 pH 4; Temp: 25 °C (1) ACD
Koc 62000 pH 5; Temp: 25 °C (1) ACD
Koc 65700 pH 6; Temp: 25 °C (1) ACD
Koc 65900 pH 7; Temp: 25 °C (1) ACD
Koc 64700 pH 8; Temp: 25 °C (1) ACD
Koc 54500 pH 9; Temp: 25 °C (1) ACD
Koc 21400 pH 10; Temp: 25 °C (1) ACD
logD 2.43 pH 1; Temp: 25 °C (1) ACD
logD 3.45 pH 2; Temp: 25 °C (1) ACD
logD 5.09 pH 3; Temp: 25 °C (1) ACD

 

Ari-arian Halaga Kundisyon Pinagmulan
talaD 6.09 pH 4; Temp: 25 °C (1) ACD
talaD 6.30 pH 5; Temp: 25 °C (1) ACD
talaD 6.33 pH 6; Temp: 25 °C (1) ACD
talaD 6.33 pH 7; Temp: 25 °C (1) ACD
talaD 6.32 pH 8; Temp: 25 °C (1) ACD
talaD 6.25 pH 9; Temp: 25 °C (1) ACD
talaD 5.84 pH 10; Temp: 25 °C (1) ACD
logP 6.329±0.771 Temp: 25 °C (1) ACD
Mass Intrinsic Solubility 1.8 x 10-4 g/L Temp: 25 °C (1) ACD
Mass Solubility 1.4 g/L pH 1; Temp: 25 °C (1) ACD
Mass Solubility 0.14 g/L pH 2; Temp: 25 °C (1) ACD
Mass Solubility 3.1 x 10-3 g/L pH 3; Temp: 25 °C (1) ACD
Mass Solubility 3.2 x 10-4 g/L pH 4; Temp: 25 °C (1) ACD
Mass Solubility 1.9 x 10-4 g/L pH 5; Temp: 25 °C (1) ACD
Mass Solubility 1.8 x 10-4 g/L pH 6; Temp: 25 °C (1) ACD
Mass Solubility 1.8 x 10-4 g/L pH 7; Temp: 25 °C (1) ACD
Mass Solubility 1.8 x 10-4 g/L pH 8; Temp: 25 °C (1) ACD
Mass Solubility 2.2 x 10-4 g/L pH 9; Temp: 25 °C (1) ACD
Mass Solubility 5.6 x 10-4 g/L pH 10; Temp: 25 °C (1) ACD
Mass Solubility 1.8 x 10-4 g/L Unbuffered Water pH 7.00; Temp: 25 °C (1) ACD
Molar Intrinsic Solubility 2.3 x 10-7 mol/L Temp: 25 °C (1) ACD
Molar Solubility 1.8 x 10-3 mol/L pH 1; Temp: 25 °C (1) ACD
Molar Solubility 1.7 x 10-4 mol/L pH 2; Temp: 25 °C (1) ACD
Molar Solubility 3.9 x 10-6 mol/L pH 3; Temp: 25 °C (1) ACD
Molar Solubility 4.0 x 10-7 mol/L pH 4; Temp: 25 °C (1) ACD
Molar Solubility 2.4 x 10-7 mol/L pH 5; Temp: 25 °C (1) ACD
Molar Solubility 2.3 x 10-7 mol/L pH 6; Temp: 25 °C (1) ACD
Molar Solubility 2.3 x 10-7 mol/L pH 7; Temp: 25 °C (1) ACD
Molar Solubility 2.3 x 10-7 mol/L pH 8; Temp: 25 °C (1) ACD
Molar Solubility 2.8 x 10-7 mol/L pH 9; Temp: 25 °C (1) ACD
Molar Solubility 7.0 x 10-7 mol/L pH 10; Temp: 25 °C (1) ACD
Molar Solubility 2.3 x 10-7 mol/L Unbuffered Water pH 7.00; Temp: 25 °C (1) ACD

 

Ari-arian Halaga Kundisyon Pinagmulan
Molekular na Timbang 801.87    
pKa 10.18±0.20 Pinakamaasim na Temp: 25 °C (1) ACD
pKa 3.57±0.20 Karamihan sa Pangunahing Temp: 25 °C (1) ACD

(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Ari-arian Halaga Kundisyon Pinagmulan
Mga Malayang Naiikot na Bono 18   (1) ACD
H Mga Tatanggap 14   (1) ACD
H Mga Donor 1   (1) ACD
H Donor/Acceptor Sum 15   (1) ACD
logP 6.329±0.771 Temp: 25 °C (1) ACD
Molekular na Timbang 801.87    

(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Kaugnay na Istruktura

Ari-arian Halaga Pinagmulan ng Kondisyon
Polar Surface Area 167 A2 (1) ACD

(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Hinulaang Spectra

Available ang spectra
1H NMR
13C NMR


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