C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)

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Detalye ng Produkto

Mga Tag ng Produkto

Detalye ng sangkap

CAS Registry Number

110782-31-5

H335, H331, H319, H315, H311, H301+H311+H331, H301

Pangunahing Pisikal na Katangian	Halaga	Kundisyon
Molekular na Timbang	887.96	-
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)C1OC)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](OC)[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/C48H54N7O8P/c1-32(2)55(33(3)4)64(61-28-14-27-49)63-42-40(62-47(43(42)59-7) 54-31-52-41-44(50-30-51-45(41)54)53-46(5 6)34-15-10-8-11-16-34)29-60-48(35) -17-12-9-13-18-35,36-19-23-38(57-5)24-20-36)37-21-25-39(58-6)26-22-37/h8 -13,15-26,30-33,40,4 2-43,47H,14,28-29H2,1-7H3,(H,50,51,53,56)/t40-,42-,43- ,47-,64?/m1/s1

Susi ng InChI

AZCGOTUYEPXHMJ-PSVHYZMASA-N

2 Iba pang Pangalan para sa Substansyang ito

Adenosine,N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl-, 3′ - [2-cyanoethyl bis(1-methylethyl)phosphoramidi] (9CI); 5′-O-(4,4′ -dimethoxytrityl)-N6-benzoyl-2′ -O-methyladenosine 3′ - (2-cyanoethylN,N-diisopropylphosphoramidite)

Eksperimental na Spectra

Available ang spectra
13 C NMR
Hetero NMR
Ang misa

Mga Hinulaang Katangian

Available ang mga property
Biyolohikal
Kemikal
Lipinski
Kaugnay na Istruktura

Biyolohikal

Ari-arian	Halaga	Kundisyon	Pinagmulan
Salik ng Bioconcentration	4050	pH 1; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.08 x 105	pH 2; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.00 x 106	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	1.00 x 106	pH 8; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	2.10 x 105	pH 9; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	60800	pH 10; Temp: 25 °C	(1) ACD

Kemikal

Ari-arian	Halaga	Kundisyon	Pinagmulan
Sinabi ni Koc	1830	pH 1; Temp: 25 °C	(1) ACD
Sinabi ni Koc	48700	pH 2; Temp: 25 °C	(1) ACD
Sinabi ni Koc	4.91 x 105	pH 3; Temp: 25 °C	(1) ACD
Sinabi ni Koc	1.52 x 106	pH 4; Temp: 25 °C	(1) ACD
Sinabi ni Koc	1.90 x 106	pH 5; Temp: 25 °C	(1) ACD
Sinabi ni Koc	1.91 x 106	pH 6; Temp: 25 °C	(1) ACD
Sinabi ni Koc	1.57 x 106	pH 7; Temp: 25 °C	(1) ACD

Ari-arian	Halaga	Kundisyon	Pinagmulan
Sinabi ni Koc	5.78 x 105	pH 8; Temp: 25 °C	(1) ACD
Sinabi ni Koc	95000	pH 9; Temp: 25 °C	(1) ACD
Sinabi ni Koc	27500	pH 10; Temp: 25 °C	(1) ACD
logD	6.01	pH 1; Temp: 25 °C	(1) ACD
logD	7.43	pH 2; Temp: 25 °C	(1) ACD
logD	8.44	pH 3; Temp: 25 °C	(1) ACD
logD	8.93	pH 4; Temp: 25 °C	(1) ACD
logD	9.02	pH 5; Temp: 25 °C	(1) ACD
logD	9.02	pH 6; Temp: 25 °C	(1) ACD
logD	8.94	pH 7; Temp: 25 °C	(1) ACD
logD	8.51	pH 8; Temp: 25 °C	(1) ACD
logD	7.72	pH 9; Temp: 25 °C	(1) ACD
logD	7.18	pH 10; Temp: 25 °C	(1) ACD
logP	9.038±0.723	Temp: 25 °C	(1) ACD
Mass Intrinsic Solubility	1.4 x 10-5 g/L	Temp: 25 °C	(1) ACD
Mass Solubility	0.014 g/L	pH 1; Temp: 25 °C	(1) ACD
Mass Solubility	5.3 x 10-4 g/L	pH 2; Temp: 25 °C	(1) ACD
Mass Solubility	5.3 x 10-5 g/L	pH 3; Temp: 25 °C	(1) ACD
Mass Solubility	1.7 x 10-5 g/L	pH 4; Temp: 25 °C	(1) ACD
Mass Solubility	1.3 x 10-5 g/L	pH 5; Temp: 25 °C	(1) ACD
Mass Solubility	1.3 x 10-5 g/L	pH 6; Temp: 25 °C	(1) ACD
Mass Solubility	1.7 x 10-5 g/L	pH 7; Temp: 25 °C	(1) ACD
Mass Solubility	4.5 x 10-5 g/L	pH 8; Temp: 25 °C	(1) ACD
Mass Solubility	2.8 x 10-4 g/L	pH 9; Temp: 25 °C	(1) ACD
Mass Solubility	9.8 x 10-4 g/L	pH 10; Temp: 25 °C	(1) ACD
Mass Solubility	1.7 x 10-5 g/L	Unbuffered Water pH 6.99; Temp: 25 °C	(1) ACD
Molar Intrinsic Solubility	1.6 x 10-8 mol/L	Temp: 25 °C	(1) ACD
Molar Solubility	1.6 x 10-5 mol/L	pH 1; Temp: 25 °C	(1) ACD
Molar Solubility	6.0 x 10-7 mol/L	pH 2; Temp: 25 °C	(1) ACD
Molar Solubility	6.0 x 10-8 mol/L	pH 3; Temp: 25 °C	(1) ACD
Molar Solubility	1.9 x 10-8 mol/L	pH 4; Temp: 25 °C	(1) ACD
Molar Solubility	1.5 x 10-8 mol/L	pH 5; Temp: 25 °C	(1) ACD

Ari-arian	Halaga	Kundisyon	Pinagmulan
Molar Solubility	1.5 x 10-8 mol/L	pH 6; Temp: 25 °C	(1) ACD
Molar Solubility	1.9 x 10-8 mol/L	pH 7; Temp: 25 °C	(1) ACD
Molar Solubility	5.1 x 10-8 mol/L	pH 8; Temp: 25 °C	(1) ACD
Molar Solubility	3.1 x 10-7 mol/L	pH 9; Temp: 25 °C	(1) ACD
Molar Solubility	1.1 x 10-6 mol/L	pH 10; Temp: 25 °C	(1) ACD
Molar Solubility	1.9 x 10-8 mol/L	Unbuffered Water pH 6.99; Temp: 25 °C	(1) ACD
Molekular na Timbang	887.96
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	19		(1) ACD
H Mga Tatanggap	15		(1) ACD
H Mga Donor	1		(1) ACD
H Donor/Acceptor Sum	16		(1) ACD
logP	9.038±0.723	Temp: 25 °C	(1) ACD
Molekular na Timbang	887.96

Kaugnay na Istruktura

Ari-arian	Halaga	Pinagmulan ng Kondisyon
Polar Surface Area	178 A2	(1) ACD

Hinulaang Spectra

Available ang spectra
1 H NMR
13 C NMR

Mga Pahayag ng Hazard ng GHS

Code	Pahayag ng Hazard	Pinagmulan
H335	Maaaring magdulot ng pangangati sa paghinga	Expert Curated

Code	Pahayag ng Hazard	Pinagmulan
H331	Nakakalason kung nalalanghap	Expert Curated
H319	Nagdudulot ng malubhang pangangati sa mata	Expert Curated
H315	Nagdudulot ng pangangati ng balat	Expert Curated
H311	Nakakalason kapag nadikit sa balat	Expert Curated
H301+H311+H331	Nakakalason kung nalunok, nadikit sa balat o nalalanghap	Expert Curated
H301	Nakakalason kung nilunok	Expert Curated