2-amino-9-[(2R,3R,4R)-5-[2-[[(2S,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-3-hydroperoxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one

C21H28N11O9P — CID 137123259

About 2-amino-9-[(2R,3R,4R)-5-[2-[[(2S,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-3-hydroperoxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4R)-5-[2-[[(2S,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-3-hydroperoxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 137123259) has the molecular formula C21H28N11O9P and a molecular weight of 609.50 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4R)-5-[2-[[(2S,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-3-hydroperoxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4R)-5-[2-[[(2S,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-3-hydroperoxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one
• PubChem CID: 137123259
• Molecular Formula: C21H28N11O9P
• Molecular Weight: 609.50 g/mol
• Exact Mass: 609.18
• IUPAC Name: 2-amino-9-[(2R,3R,4R)-5-[2-[[(2S,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-3-hydroperoxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2OC(CCOC[C@H]3[C@@H](O)[C@H](n4nnc5c(N)ncnc54)O[C@@H]3COP)[C@@H](O)[C@H]2OO)c(=O)[nH]1
• InChI: InChI=1S/C21H28N11O9P/c22-15-10-16(25-5-24-15)32(30-29-10)19-12(33)7(9(40-19)4-38-42)3-37-2-1-8-13(34)14(41-36)20(39-8)31-6-26-11-17(31)27-21(23)28-18(11)35/h5-9,12-14,19-20,33-34,36H,1-4,42H2,(H2,22,24,25)(H3,23,27,28,35)/t7-,8?,9-,12-,13-,14-,19-,20-/m1/s1
• InChIKey: OZBGSZKZFJXTMX-CFSDHSFHSA-N
• XLogP: -2.28
• TPSA: 278.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.50
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4R)-5-[2-[[(2S,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-3-hydroperoxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,3R,4R)-5-[2-[[(2S,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-3-hydroperoxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one (CID 137123259) is 2-amino-9-[(2R,3R,4R)-5-[2-[[(2S,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-3-hydroperoxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,3R,4R)-5-[2-[[(2S,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-3-hydroperoxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,3R,4R)-5-[2-[[(2S,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-3-hydroperoxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2OC(CCOC[C@H]3[C@@H](O)[C@H](n4nnc5c(N)ncnc54)O[C@@H]3COP)[C@@H](O)[C@H]2OO)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(2R,3R,4R)-5-[2-[[(2S,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-3-hydroperoxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

The InChIKey is OZBGSZKZFJXTMX-CFSDHSFHSA-N. The full InChI is InChI=1S/C21H28N11O9P/c22-15-10-16(25-5-24-15)32(30-29-10)19-12(33)7(9(40-19)4-38-42)3-37-2-1-8-13(34)14(41-36)20(39-8)31-6-26-11-17(31)27-21(23)28-18(11)35/h5-9,12-14,19-20,33-34,36H,1-4,42H2,(H2,22,24,25)(H3,23,27,28,35)/t7-,8?,9-,12-,13-,14-,19-,20-/m1/s1.

What are the key properties of 2-amino-9-[(2R,3R,4R)-5-[2-[[(2S,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-3-hydroperoxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,3R,4R)-5-[2-[[(2S,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-3-hydroperoxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 609.50 g/mol, XLogP of -2.28, 10 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4R)-5-[2-[[(2S,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-3-hydroperoxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137123259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).