2-amino-9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinoselenoyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one

C20H24N10O9PSe- — CID 137279639

About 2-amino-9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinoselenoyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinoselenoyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 137279639) has the molecular formula C20H24N10O9PSe- and a molecular weight of 658.41 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinoselenoyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinoselenoyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
• PubChem CID: 137279639
• Molecular Formula: C20H24N10O9PSe-
• Molecular Weight: 658.41 g/mol
• Exact Mass: 659.06
• IUPAC Name: 2-amino-9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinoselenoyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@H]2C[C@H](OP([O-])(=[Se])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]1
• InChI: InChI=1S/C20H25N10O9PSe/c21-19-25-15-13(17(33)27-19)23-5-29(15)11-1-7(32)10(38-11)4-36-40(35,41)39-8-2-12(37-9(8)3-31)30-6-24-14-16(30)26-20(22)28-18(14)34/h5-12,31-32H,1-4H2,(H,35,41)(H3,21,25,27,33)(H3,22,26,28,34)/p-1/t7-,8-,9+,10+,11+,12+,40?/m0/s1
• InChIKey: UNPLFLUEUFAGLG-KYLJLFHISA-M
• XLogP: -3.05
• TPSA: 279.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.41
LogP ≤ 5	-3.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinoselenoyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinoselenoyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one (CID 137279639) is 2-amino-9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinoselenoyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinoselenoyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinoselenoyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@H]2C[C@H](OP([O-])(=[Se])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinoselenoyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

The InChIKey is UNPLFLUEUFAGLG-KYLJLFHISA-M. The full InChI is InChI=1S/C20H25N10O9PSe/c21-19-25-15-13(17(33)27-19)23-5-29(15)11-1-7(32)10(38-11)4-36-40(35,41)39-8-2-12(37-9(8)3-31)30-6-24-14-16(30)26-20(22)28-18(14)34/h5-12,31-32H,1-4H2,(H,35,41)(H3,21,25,27,33)(H3,22,26,28,34)/p-1/t7-,8-,9+,10+,11+,12+,40?/m0/s1.

What are the key properties of 2-amino-9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinoselenoyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinoselenoyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 658.41 g/mol, XLogP of -3.05, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinoselenoyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137279639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).