C50H58N7O9P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-(2-methoxyethyl)-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) ) phosphoramidite] (ACI)

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Detalye ng sangkap

CAS Registry Number

251647-53-7

H302

Pangunahing Pisikal na Katangian	Halaga	Kundisyon
Molekular na Timbang	932.01	-
pKa (Hula)	7.87±0.43	Pinakamaasim na Temp: 25 °C

Iba pang Pangalan at Identifier

Canonical SMILES

N#CCCOP(OC1C(OC(N2C= NC=3C(= NC= NC32)NC(=O)C=4C=CC=CC4)C1OCCOC)COC(C=5C=CC=CC5)(C6=CC=C (OC)C=C6)C7=CC=C(OC) C=C7)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](OCCOC)[C@@ H](O1)N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3)(C5 =CC=C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7

InChI

InChI= 1S/C50H58N7O9P/c1-34(2)57(35(3)4)67(64-28-14-27-51)66-44-42(31-63-50(37-17-12-9- 13-18-37,38-19-23-40(60-6)24-20-38)3 9-21-25-41(61-7)26-22-39)65-49(45(44)62-30-29-59-5)56-33-54-43 -46(52-32-53-47(43)56)55-48(58)36-15-10-8-11-16-36/h8-13,15-26, 32-35,42,44-45,49H,14,28-31H2,1-7H3,(H,52,53,55,58)/t42-,44-,45-,49-,67?/m1 /s1

Susi ng InChI

VPBYBQBHLYRLHG-HDMAWCRFSA-N

16 Iba pang Pangalan para sa Substansyang ito

Adenosine,N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-(2-methoxyethyl)-, 3′ - [2-cyanoethyl bis(1-methylethyl)

phosphoramidite] (9CI); 16: PN: US20030211606 PAGE: 19 na na-claim na sequence; 16: PN: US20030212017 PAGE: 20 claim na sequence; 17: PN: US20040005569 PAGE: 22 claim na sequence; 19: PN: US20040006030 PAGE: 23 na-claim na sequence; 19: PN: US20040014047

PAGE: 21 inaangkin na pagkakasunud-sunod; 19: PN: US20040014049 PAGE: 21 na-claim na sequence; 20: PN: US20040005570 PAGE: 20 ang na-claim

pagkakasunod-sunod; 20: PN: US20040014048 PAGE: 21 na-claim na pagkakasunud-sunod; 20: PN: US20040014050 PAGE: 20 claim na sequence; 21: PN: U

S20040005565 PAGE: 17- 22 na-claim na pagkakasunod-sunod; 21: PN: US20040014051 PAGE: 23 na-claim na sequence; 22: PN: US20040014699 PAGE: 20 claim na sequence; 23: PN: US20040006029 PAGE: 23 na-claim na sequence; 23: PN: WO03106645 PAGE: 73 inaangkin na pagkakasunud-sunod; 94: P N: US20040005707 PAGE: 20 claimed sequence

Eksperimental na Spectra

Available ang spectra
1 H NMR
13 C NMR
Hetero NMR

Mga Hinulaang Katangian

Available ang mga property
Biyolohikal
Kemikal
Lipinski
Kaugnay na Istruktura

Biyolohikal

Ari-arian	Halaga	Kundisyon	Pinagmulan
Salik ng Bioconcentration	2680	pH 1; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	71500	pH 2; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	7.21 x 105	pH 3; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.00 x 106	pH 4; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.00 x 106	pH 5; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.00 x 106	pH 6; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.00 x 106	pH 7; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	8.48 x 105	pH 8; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.39 x 105	pH 9; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	40300	pH 10; Temp: 25 °C	(1) ACD

Kemikal

Ari-arian	Halaga	Kundisyon	Pinagmulan
Sinabi ni Koc	1360	pH 1; Temp: 25 °C	(1) ACD
Sinabi ni Koc	36300	pH 2; Temp: 25 °C	(1) ACD
Sinabi ni Koc	3.66 x 105	pH 3; Temp: 25 °C	(1) ACD
Sinabi ni Koc	1.13 x 106	pH 4; Temp: 25 °C	(1) ACD

Ari-arian	Halaga	Kundisyon	Pinagmulan
Sinabi ni Koc	1.42 x 106	pH 5; Temp: 25 °C	(1) ACD
Sinabi ni Koc	1.42 x 106	pH 6; Temp: 25 °C	(1) ACD
Sinabi ni Koc	1.17 x 106	pH 7; Temp: 25 °C	(1) ACD
Sinabi ni Koc	4.30 x 105	pH 8; Temp: 25 °C	(1) ACD
Sinabi ni Koc	70800	pH 9; Temp: 25 °C	(1) ACD
Sinabi ni Koc	20500	pH 10; Temp: 25 °C	(1) ACD
logD	5.77	pH 1; Temp: 25 °C	(1) ACD
logD	7.20	pH 2; Temp: 25 °C	(1) ACD
logD	8.20	pH 3; Temp: 25 °C	(1) ACD
logD	8.69	pH 4; Temp: 25 °C	(1) ACD
logD	8.79	pH 5; Temp: 25 °C	(1) ACD
logD	8.79	pH 6; Temp: 25 °C	(1) ACD
logD	8.71	pH 7; Temp: 25 °C	(1) ACD
logD	8.27	pH 8; Temp: 25 °C	(1) ACD
logD	7.49	pH 9; Temp: 25 °C	(1) ACD
logD	6.95	pH 10; Temp: 25 °C	(1) ACD
logP	8.803±0.766	Temp: 25 °C	(1) ACD
Mass Intrinsic Solubility	5.4 x 10-5 g/L	Temp: 25 °C	(1) ACD
Mass Solubility	0.051 g/L	pH 1; Temp: 25 °C	(1) ACD
Mass Solubility	1.9 x 10-3 g/L	pH 2; Temp: 25 °C	(1) ACD
Mass Solubility	1.9 x 10-4 g/L	pH 3; Temp: 25 °C	(1) ACD
Mass Solubility	6.0 x 10-5 g/L	pH 4; Temp: 25 °C	(1) ACD
Mass Solubility	4.8 x 10-5 g/L	pH 5; Temp: 25 °C	(1) ACD
Mass Solubility	4.8 x 10-5 g/L	pH 6; Temp: 25 °C	(1) ACD
Mass Solubility	5.8 x 10-5 g/L	pH 7; Temp: 25 °C	(1) ACD
Mass Solubility	1.6 x 10-4 g/L	pH 8; Temp: 25 °C	(1) ACD
Mass Solubility	9.3 x 10-4 g/L	pH 9; Temp: 25 °C	(1) ACD
Mass Solubility	3.6 x 10-3 g/L	pH 10; Temp: 25 °C	(1) ACD
Mass Solubility	5.7 x 10-5 g/L	Unbuffered Water pH 6.97; Temp: 25 °C	(1) ACD
Molar Intrinsic Solubility	5.8 x 10-8 mol/L	Temp: 25 °C	(1) ACD
Molar Solubility	5.5 x 10-5 mol/L	pH 1; Temp: 25 °C	(1) ACD
Molar Solubility	2.0 x 10-6 mol/L	pH 2; Temp: 25 °C	(1) ACD

Ari-arian	Halaga	Kundisyon	Pinagmulan
Molar Solubility	2.0 x 10-7 mol/L	pH 3; Temp: 25 °C	(1) ACD
Molar Solubility	6.4 x 10-8 mol/L	pH 4; Temp: 25 °C	(1) ACD
Molar Solubility	5.1 x 10-8 mol/L	pH 5; Temp: 25 °C	(1) ACD
Molar Solubility	5.1 x 10-8 mol/L	pH 6; Temp: 25 °C	(1) ACD
Molar Solubility	6.2 x 10-8 mol/L	pH 7; Temp: 25 °C	(1) ACD
Molar Solubility	1.7 x 10-7 mol/L	pH 8; Temp: 25 °C	(1) ACD
Molar Solubility	1.0 x 10-6 mol/L	pH 9; Temp: 25 °C	(1) ACD
Molar Solubility	3.9 x 10-6 mol/L	pH 10; Temp: 25 °C	(1) ACD
Molar Solubility	6.1 x 10-8 mol/L	Unbuffered Water pH 6.97; Temp: 25 °C	(1) ACD
Molekular na Timbang	932.01
pKa	7.87±0.43	Pinakamaasim na Temp: 25 °C	(1) ACD
pKa	3.45±0.70	Karamihan sa Pangunahing Temp: 25 °C	(1) ACD

Lipinski

Ari-arian	Halaga	Kundisyon	Pinagmulan
Mga Malayang Naiikot na Bono	22		(1) ACD
H Mga Tatanggap	16		(1) ACD
H Mga Donor	1		(1) ACD
H Donor/Acceptor Sum	17		(1) ACD
logP	8.803±0.766	Temp: 25 °C	(1) ACD
Molekular na Timbang	932.01