[(2R,3S,4R,5R)-5-(6-amino-3-phosphono-4H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium

C10H16N5O9P2+ — CID 173231731

About [(2R,3S,4R,5R)-5-(6-amino-3-phosphono-4H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium

[(2R,3S,4R,5R)-5-(6-amino-3-phosphono-4H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium (PubChem CID 173231731) has the molecular formula C10H16N5O9P2+ and a molecular weight of 412.21 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-amino-3-phosphono-4H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-amino-3-phosphono-4H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
• PubChem CID: 173231731
• Molecular Formula: C10H16N5O9P2+
• Molecular Weight: 412.21 g/mol
• Exact Mass: 412.04
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-amino-3-phosphono-4H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
• SMILES: NC1=C2N=CN([C@@H]3O[C@H](CO[P+](=O)O)[C@@H](O)[C@H]3O)C2N(P(=O)(O)O)C=N1
• InChI: InChI=1S/C10H15N5O9P2/c11-8-5-9(15(3-13-8)26(20,21)22)14(2-12-5)10-7(17)6(16)4(24-10)1-23-25(18)19/h2-4,6-7,9-10,16-17H,1,11H2,(H2-,18,19,20,21,22)/p+1/t4-,6-,7-,9?,10-/m1/s1
• InChIKey: JPHGHIUOLMYLRB-AFPKLJJXSA-O
• XLogP: -2.67
• TPSA: 210.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.21
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-3-phosphono-4H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-3-phosphono-4H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium (CID 173231731) is [(2R,3S,4R,5R)-5-(6-amino-3-phosphono-4H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-amino-3-phosphono-4H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-amino-3-phosphono-4H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium is NC1=C2N=CN([C@@H]3O[C@H](CO[P+](=O)O)[C@@H](O)[C@H]3O)C2N(P(=O)(O)O)C=N1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-amino-3-phosphono-4H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium?

The InChIKey is JPHGHIUOLMYLRB-AFPKLJJXSA-O. The full InChI is InChI=1S/C10H15N5O9P2/c11-8-5-9(15(3-13-8)26(20,21)22)14(2-12-5)10-7(17)6(16)4(24-10)1-23-25(18)19/h2-4,6-7,9-10,16-17H,1,11H2,(H2-,18,19,20,21,22)/p+1/t4-,6-,7-,9?,10-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-amino-3-phosphono-4H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium?

[(2R,3S,4R,5R)-5-(6-amino-3-phosphono-4H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium has a molecular weight of 412.21 g/mol, XLogP of -2.67, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-amino-3-phosphono-4H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 173231731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).