2-amino-9-[(2R,3R,4S,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one

C29H35N13O12 — CID 137309912

About 2-amino-9-[(2R,3R,4S,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4S,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 137309912) has the molecular formula C29H35N13O12 and a molecular weight of 757.68 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4S,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one
• PubChem CID: 137309912
• Molecular Formula: C29H35N13O12
• Molecular Weight: 757.68 g/mol
• Exact Mass: 757.25
• IUPAC Name: 2-amino-9-[(2R,3R,4S,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one
• SMILES: Nc1ccn([C@@H]2O[C@H](CO[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO)[C@@H](O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C29H35N13O12/c30-12-1-2-40(29(49)37-12)25-16(45)15(44)10(53-25)4-50-20-11(54-27(18(20)47)42-8-36-14-23(42)38-28(32)39-24(14)48)5-51-19-9(3-43)52-26(17(19)46)41-7-35-13-21(31)33-6-34-22(13)41/h1-2,6-11,15-20,25-27,43-47H,3-5H2,(H2,30,37,49)(H2,31,33,34)(H3,32,38,39,48)/t9-,10-,11-,15-,16-,17-,18-,19-,20-,25-,26-,27-/m1/s1
• InChIKey: IAKSTFKDOCFLPB-POYLIAOGSA-N
• XLogP: -5.14
• TPSA: 367.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.68
LogP ≤ 5	-5.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one (CID 137309912) is 2-amino-9-[(2R,3R,4S,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one is Nc1ccn([C@@H]2O[C@H](CO[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO)[C@@H](O)[C@H]2O)c(=O)n1.

What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one?

The InChIKey is IAKSTFKDOCFLPB-POYLIAOGSA-N. The full InChI is InChI=1S/C29H35N13O12/c30-12-1-2-40(29(49)37-12)25-16(45)15(44)10(53-25)4-50-20-11(54-27(18(20)47)42-8-36-14-23(42)38-28(32)39-24(14)48)5-51-19-9(3-43)52-26(17(19)46)41-7-35-13-21(31)33-6-34-22(13)41/h1-2,6-11,15-20,25-27,43-47H,3-5H2,(H2,30,37,49)(H2,31,33,34)(H3,32,38,39,48)/t9-,10-,11-,15-,16-,17-,18-,19-,20-,25-,26-,27-/m1/s1.

What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,3R,4S,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 757.68 g/mol, XLogP of -5.14, 10 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4S,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137309912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).