2-amino-9-[(2R,3R,4S)-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-3-hydroperoxy-4-methoxyoxolan-2-yl]-1H-purin-6-one

C21H28N10O10P2 — CID 155083162

About 2-amino-9-[(2R,3R,4S)-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-3-hydroperoxy-4-methoxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4S)-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-3-hydroperoxy-4-methoxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 155083162) has the molecular formula C21H28N10O10P2 and a molecular weight of 642.46 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S)-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-3-hydroperoxy-4-methoxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4S)-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-3-hydroperoxy-4-methoxyoxolan-2-yl]-1H-purin-6-one
• PubChem CID: 155083162
• Molecular Formula: C21H28N10O10P2
• Molecular Weight: 642.46 g/mol
• Exact Mass: 642.15
• IUPAC Name: 2-amino-9-[(2R,3R,4S)-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-3-hydroperoxy-4-methoxyoxolan-2-yl]-1H-purin-6-one
• SMILES: CO[C@@H]1C(OPOC[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]1OO
• InChI: InChI=1S/C21H28N10O10P2/c1-35-13-12(40-34)19(31-6-27-10-16(31)28-21(23)29-17(10)33)39-20(13)41-43-37-2-7-8(3-36-42)38-18(11(7)32)30-5-26-9-14(22)24-4-25-15(9)30/h4-8,11-13,18-20,32,34,43H,2-3,42H2,1H3,(H2,22,24,25)(H3,23,28,29,33)/t7-,8-,11-,12-,13+,18-,19-,20?/m1/s1
• InChIKey: WLMBZCZHLUIODS-HWZMEILPSA-N
• XLogP: -0.93
• TPSA: 264.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.46
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	5
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,4S)-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-3-hydroperoxy-4-methoxyoxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,3R,4S)-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-3-hydroperoxy-4-methoxyoxolan-2-yl]-1H-purin-6-one (CID 155083162) is 2-amino-9-[(2R,3R,4S)-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-3-hydroperoxy-4-methoxyoxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,3R,4S)-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-3-hydroperoxy-4-methoxyoxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,3R,4S)-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-3-hydroperoxy-4-methoxyoxolan-2-yl]-1H-purin-6-one is CO[C@@H]1C(OPOC[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]1OO.

What is the InChIKey of 2-amino-9-[(2R,3R,4S)-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-3-hydroperoxy-4-methoxyoxolan-2-yl]-1H-purin-6-one?

The InChIKey is WLMBZCZHLUIODS-HWZMEILPSA-N. The full InChI is InChI=1S/C21H28N10O10P2/c1-35-13-12(40-34)19(31-6-27-10-16(31)28-21(23)29-17(10)33)39-20(13)41-43-37-2-7-8(3-36-42)38-18(11(7)32)30-5-26-9-14(22)24-4-25-15(9)30/h4-8,11-13,18-20,32,34,43H,2-3,42H2,1H3,(H2,22,24,25)(H3,23,28,29,33)/t7-,8-,11-,12-,13+,18-,19-,20?/m1/s1.

What are the key properties of 2-amino-9-[(2R,3R,4S)-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-3-hydroperoxy-4-methoxyoxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,3R,4S)-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-3-hydroperoxy-4-methoxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 642.46 g/mol, XLogP of -0.93, 11 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4S)-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-3-hydroperoxy-4-methoxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 155083162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).