[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-trioxidophosphanium

C11H15N5O10P2-2 — CID 136842194

About [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-trioxidophosphanium

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-trioxidophosphanium (PubChem CID 136842194) has the molecular formula C11H15N5O10P2-2 and a molecular weight of 439.21 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-trioxidophosphanium.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-trioxidophosphanium
• PubChem CID: 136842194
• Molecular Formula: C11H15N5O10P2-2
• Molecular Weight: 439.21 g/mol
• Exact Mass: 439.03
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-trioxidophosphanium
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)C[P+]([O-])([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C11H17N5O10P2/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H2,20,21,22)(H3,12,14,15,19)/p-2/t4-,6-,7-,10-/m1/s1
• InChIKey: OCJWYBKRHNXUME-KQYNXXCUSA-L
• XLogP: -4.68
• TPSA: 254.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.21
LogP ≤ 5	-4.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-trioxidophosphanium?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-trioxidophosphanium (CID 136842194) is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-trioxidophosphanium.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-trioxidophosphanium?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-trioxidophosphanium is Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)C[P+]([O-])([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-trioxidophosphanium?

The InChIKey is OCJWYBKRHNXUME-KQYNXXCUSA-L. The full InChI is InChI=1S/C11H17N5O10P2/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H2,20,21,22)(H3,12,14,15,19)/p-2/t4-,6-,7-,10-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-trioxidophosphanium?

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-trioxidophosphanium has a molecular weight of 439.21 g/mol, XLogP of -4.68, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-trioxidophosphanium is sourced from PubChem (CID 136842194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).