2-amino-9-[(2R,5R)-4-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C26H39N12O10P — CID 135990001

About 2-amino-9-[(2R,5R)-4-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,5R)-4-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135990001) has the molecular formula C26H39N12O10P and a molecular weight of 710.65 g/mol. Its IUPAC name is 2-amino-9-[(2R,5R)-4-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,5R)-4-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 135990001
• Molecular Formula: C26H39N12O10P
• Molecular Weight: 710.65 g/mol
• Exact Mass: 710.26
• IUPAC Name: 2-amino-9-[(2R,5R)-4-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: CO[C@H]1C(O)[C@@H](COP(=O)(NCCCN(C)C)OC2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C26H39N12O10P/c1-36(2)6-4-5-31-49(43,48-12-7-15(46-13(12)8-39)37-10-29-16-20(37)32-25(27)34-22(16)41)45-9-14-18(40)19(44-3)24(47-14)38-11-30-17-21(38)33-26(28)35-23(17)42/h10-15,18-19,24,39-40H,4-9H2,1-3H3,(H,31,43)(H3,27,32,34,41)(H3,28,33,35,42)/t12?,13-,14-,15-,18?,19+,24-,49?/m1/s1
• InChIKey: GJCPAFBPIBICQM-IXOOPMSFSA-N
• XLogP: -1.98
• TPSA: 298.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.65
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,5R)-4-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,5R)-4-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135990001) is 2-amino-9-[(2R,5R)-4-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,5R)-4-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,5R)-4-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is CO[C@H]1C(O)[C@@H](COP(=O)(NCCCN(C)C)OC2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 2-amino-9-[(2R,5R)-4-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The InChIKey is GJCPAFBPIBICQM-IXOOPMSFSA-N. The full InChI is InChI=1S/C26H39N12O10P/c1-36(2)6-4-5-31-49(43,48-12-7-15(46-13(12)8-39)37-10-29-16-20(37)32-25(27)34-22(16)41)45-9-14-18(40)19(44-3)24(47-14)38-11-30-17-21(38)33-26(28)35-23(17)42/h10-15,18-19,24,39-40H,4-9H2,1-3H3,(H,31,43)(H3,27,32,34,41)(H3,28,33,35,42)/t12?,13-,14-,15-,18?,19+,24-,49?/m1/s1.

What are the key properties of 2-amino-9-[(2R,5R)-4-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,5R)-4-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 710.65 g/mol, XLogP of -1.98, 14 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,5R)-4-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135990001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).