C44H53FN7O8 Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ – fluoro-N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyanoethyl N, N-bis(1-methyl ethyl)phosphoramidite] (ACI)

produkto

C44H53FN7O8 Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ – fluoro-N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyanoethyl N, N-bis(1-methyl ethyl)phosphoramidite] (ACI)

Pangunahing Impormasyon:


Detalye ng Produkto

Mga Tag ng Produkto

Detalye ng sangkap

CAS Registry Number

144089-97-4

Pangunahing Pisikal na Katangian Halaga Kundisyon
Molekular na Timbang 857.91 -
pKa (Hula) 9.16±0.20 Pinakamaasim na Temp: 25 °C

Iba pang Pangalan at Identifier

Canonical SMILES

N#CCCOP(OC1C(F)C(OC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4)N5C= NC=6C (=O)N=C(NC(=O)C(C)C)NC65)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](F)[C@@ H](O1)N2C3=C(N=C2)C(=O)N=C(NC(C(C)C)=O)N3)(C4=CC=C(OC)C =C4)(C5 =CC=C(OC)C=C5)C6=CC=CC=C6

InChI

InChI= 1S/C44H53FN7O8P/c1-27(2)40(53)49-43-48-39-37(41(54)50-43)47-26-51(39)42-36(45)38( 60-61(58-24-12-23-46)52(28(3)4)29(5) 6)35(59-42)25-57-44(30-13-10-9-11- 14-30,31-15-19-33(55-7)20-16-31)32-17-21-34(56-8)22-18-32/h9-11,13-22,26- 29,35-36,38,42H,12, 24-25H2,1-8H3,(H2,48,49,50,53,54)/t35-,36-,38-,42-,61?/m1 /s1

Susi ng InChI

KJFUMXZZVYMQEU-AOCJBPQJSA-N

1 Iba Pang Pangalan para sa Substansyang ito

Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ -fluoro-N-(2-methyl-1-oxopropyl)-, 3′ - [2-cyanoethyl bis(1-methyl ethyl)phosphoramidi] (9CI)

Mga Hinulaang Katangian

Available ang mga property
Biyolohikal
Kemikal
Lipinski
Kaugnay na Istruktura

Biyolohikal

Ari-arian Halaga Kundisyon Pinagmulan
Salik ng Bioconcentration 298 pH 1; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 6350 pH 2; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 57800 pH 3; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 1.76 x 105 pH 4; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 2.21 x 105 pH 5; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 2.26 x 105 pH 6; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 2.24 x 105 pH 7; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 2.03 x 105 pH 8; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 1.04 x 105 pH 9; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 19300 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 312 pH 1; Temp: 25 °C (1) ACD
Koc 6630 pH 2; Temp: 25 °C (1) ACD
Koc 60400 pH 3; Temp: 25 °C (1) ACD
Koc 1.84 x 105 pH 4; Temp: 25 °C (1) ACD
Koc 2.31 x 105 pH 5; Temp: 25 °C (1) ACD
Koc 2.37 x 105 pH 6; Temp: 25 °C (1) ACD
Koc 2.35 x 105 pH 7; Temp: 25 °C (1) ACD
Koc 2.12 x 105 pH 8; Temp: 25 °C (1) ACD
Koc 1.08 x 105 pH 9; Temp: 25 °C (1) ACD
Koc 20200 pH 10; Temp: 25 °C (1) ACD
logD 4.47 pH 1; Temp: 25 °C (1) ACD
logD 5.80 pH 2; Temp: 25 °C (1) ACD

 

Ari-arian Halaga Kundisyon Pinagmulan
logD 6.76 pH 3; Temp: 25 °C (1) ACD
logD 7.24 pH 4; Temp: 25 °C (1) ACD
logD 7.34 pH 5; Temp: 25 °C (1) ACD
logD 7.35 pH 6; Temp: 25 °C (1) ACD
logD 7.35 pH 7; Temp: 25 °C (1) ACD
logD 7.30 pH 8; Temp: 25 °C (1) ACD
logD 7.01 pH 9; Temp: 25 °C (1) ACD
logD 6.28 pH 10; Temp: 25 °C (1) ACD
logP 7.351±0.713 Temp: 25 °C (1) ACD
Mass Intrinsic Solubility 3.0 x 10-5 g/L Temp: 25 °C (1) ACD
Mass Solubility 0.022 g/L pH 1; Temp: 25 °C (1) ACD
Mass Solubility 1.0 x 10-3 g/L pH 2; Temp: 25 °C (1) ACD
Mass Solubility 1.2 x 10-4 g/L pH 3; Temp: 25 °C (1) ACD
Mass Solubility 3.9 x 10-5 g/L pH 4; Temp: 25 °C (1) ACD
Mass Solubility 3.1 x 10-5 g/L pH 5; Temp: 25 °C (1) ACD
Mass Solubility 3.0 x 10-5 g/L pH 6; Temp: 25 °C (1) ACD
Mass Solubility 3.0 x 10-5 g/L pH 7; Temp: 25 °C (1) ACD
Mass Solubility 3.3 x 10-5 g/L pH 8; Temp: 25 °C (1) ACD
Mass Solubility 6.5 x 10-5 g/L pH 9; Temp: 25 °C (1) ACD
Mass Solubility 3.5 x 10-4 g/L pH 10; Temp: 25 °C (1) ACD
Mass Solubility 3.0 x 10-5 g/L Unbuffered Water pH 7.00; Temp: 25 °C (1) ACD
Molar Intrinsic Solubility 3.5 x 10-8 mol/L Temp: 25 °C (1) ACD
Molar Solubility 2.6 x 10-5 mol/L pH 1; Temp: 25 °C (1) ACD
Molar Solubility 1.2 x 10-6 mol/L pH 2; Temp: 25 °C (1) ACD
Molar Solubility 1.4 x 10-7 mol/L pH 3; Temp: 25 °C (1) ACD
Molar Solubility 4.5 x 10-8 mol/L pH 4; Temp: 25 °C (1) ACD
Molar Solubility 3.6 x 10-8 mol/L pH 5; Temp: 25 °C (1) ACD
Molar Solubility 3.5 x 10-8 mol/L pH 6; Temp: 25 °C (1) ACD
Molar Solubility 3.5 x 10-8 mol/L pH 7; Temp: 25 °C (1) ACD
Molar Solubility 3.9 x 10-8 mol/L pH 8; Temp: 25 °C (1) ACD
Molar Solubility 7.6 x 10-8 mol/L pH 9; Temp: 25 °C (1) ACD
Molar Solubility 4.1 x 10-7 mol/L pH 10; Temp: 25 °C (1) ACD

 

Ari-arian Halaga Kundisyon Pinagmulan
Molar Solubility 3.5 x 10-8 mol/L Unbuffered Water pH 7.00; Temp: 25 °C (1) ACD
Molekular na Timbang 857.91    
pKa 9.16±0.20 Pinakamaasim na Temp: 25 °C (1) ACD
pKa 3.45±0.70 Karamihan sa Pangunahing Temp: 25 °C (1) ACD

(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 184 A2 (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 15   (1) ACD
H Mga Donor 2   (1) ACD
H Donor/Acceptor Sum 17   (1) ACD
logP 7.351±0.713 Temp: 25 °C (1) ACD
Molekular na Timbang 857.91    

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


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