2-amino-9-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methyloxolan-2-yl]-1H-purin-6-one

C34H47N13O12P2S2 — CID 157078531

IUPAC2-amino-9-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methyloxolan-2-yl]-1H-purin-6-one

SMILESCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](C)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](C)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@@H](C)C1O

InChIInChI=1S/C34H47N13O12P2S2/c1-6-17-23(15(4)31(55-17)46-11-40-20-26(36)38-10-39-27(20)46)58-61(52,63)54-9-19-24(16(5)32(57-19)47-12-41-21-28(47)43-33(37)44-29(21)49)59-60(51,62)53-8-18-22(48)14(3)30(56-18)45-7-13(2)25(35)42-34(45)50/h7,10-12,14-19,22-24,30-32,48H,6,8-9H2,1-5H3,(H,51,62)(H,52,63)(H2,35,42,50)(H2,36,38,39)(H3,37,43,44,49)/t14-,15-,16-,17+,18+,19+,22?,23?,24?,30+,31+,32+,60?,61?/m0/s1

InChIKeyBFFIVQYNGVSHRQ-JDFSUVIESA-N

MW955.91 g/mol

LogP0.88

Rot. Bonds14

About 2-amino-9-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methyloxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methyloxolan-2-yl]-1H-purin-6-one (PubChem CID 157078531) has the molecular formula C34H47N13O12P2S2 and a molecular weight of 955.91 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methyloxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name	2-amino-9-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methyloxolan-2-yl]-1H-purin-6-one
PubChem CID	157078531
Molecular Formula	C34H47N13O12P2S2
Molecular Weight	955.91 g/mol
Exact Mass	955.24
IUPAC Name	2-amino-9-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methyloxolan-2-yl]-1H-purin-6-one
SMILES	CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](C)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](C)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@@H](C)C1O
InChI	InChI=1S/C34H47N13O12P2S2/c1-6-17-23(15(4)31(55-17)46-11-40-20-26(36)38-10-39-27(20)46)58-61(52,63)54-9-19-24(16(5)32(57-19)47-12-41-21-28(47)43-33(37)44-29(21)49)59-60(51,62)53-8-18-22(48)14(3)30(56-18)45-7-13(2)25(35)42-34(45)50/h7,10-12,14-19,22-24,30-32,48H,6,8-9H2,1-5H3,(H,51,62)(H,52,63)(H2,35,42,50)(H2,36,38,39)(H3,37,43,44,49)/t14-,15-,16-,17+,18+,19+,22?,23?,24?,30+,31+,32+,60?,61?/m0/s1
InChIKey	BFFIVQYNGVSHRQ-JDFSUVIESA-N
XLogP	0.88
TPSA	345.42 Å²
H-Bond Donors	7
H-Bond Acceptors	24
Rotatable Bonds	14
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.91
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methyloxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methyloxolan-2-yl]-1H-purin-6-one (CID 157078531) is 2-amino-9-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methyloxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methyloxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methyloxolan-2-yl]-1H-purin-6-one is CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](C)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](C)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@@H](C)C1O.

What is the InChIKey of 2-amino-9-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methyloxolan-2-yl]-1H-purin-6-one?

The InChIKey is BFFIVQYNGVSHRQ-JDFSUVIESA-N. The full InChI is InChI=1S/C34H47N13O12P2S2/c1-6-17-23(15(4)31(55-17)46-11-40-20-26(36)38-10-39-27(20)46)58-61(52,63)54-9-19-24(16(5)32(57-19)47-12-41-21-28(47)43-33(37)44-29(21)49)59-60(51,62)53-8-18-22(48)14(3)30(56-18)45-7-13(2)25(35)42-34(45)50/h7,10-12,14-19,22-24,30-32,48H,6,8-9H2,1-5H3,(H,51,62)(H,52,63)(H2,35,42,50)(H2,36,38,39)(H3,37,43,44,49)/t14-,15-,16-,17+,18+,19+,22?,23?,24?,30+,31+,32+,60?,61?/m0/s1.

What are the key properties of 2-amino-9-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methyloxolan-2-yl]-1H-purin-6-one?

Where does this data come from?

All data for 2-amino-9-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methyloxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 157078531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).