[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-ethynylphosphinate

C13H16N5O10P2- — CID 153452605

About [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-ethynylphosphinate

[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-ethynylphosphinate (PubChem CID 153452605) has the molecular formula C13H16N5O10P2- and a molecular weight of 464.24 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-ethynylphosphinate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-ethynylphosphinate
• PubChem CID: 153452605
• Molecular Formula: C13H16N5O10P2-
• Molecular Weight: 464.24 g/mol
• Exact Mass: 464.04
• IUPAC Name: [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-ethynylphosphinate
• SMILES: C#CP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H](O)C1O
• InChI: InChI=1S/C13H17N5O10P2/c1-3-29(22,23)28-30(24,25)26-4-6-8(19)9(20)12(27-6)18-5-17(2)7-10(18)15-13(14)16-11(7)21/h1,5-6,8-9,12,19-20H,4H2,2H3,(H4-,14,15,16,21,22,23,24,25)/p-1/t6-,8?,9+,12-/m1/s1
• InChIKey: ZLPZCXBFTXQQTL-WURNFRPNSA-M
• XLogP: -3.60
• TPSA: 228.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.24
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-ethynylphosphinate?

The IUPAC name of [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-ethynylphosphinate (CID 153452605) is [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-ethynylphosphinate.

What is the SMILES notation for [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-ethynylphosphinate?

The canonical SMILES for [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-ethynylphosphinate is C#CP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H](O)C1O.

What is the InChIKey of [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-ethynylphosphinate?

The InChIKey is ZLPZCXBFTXQQTL-WURNFRPNSA-M. The full InChI is InChI=1S/C13H17N5O10P2/c1-3-29(22,23)28-30(24,25)26-4-6-8(19)9(20)12(27-6)18-5-17(2)7-10(18)15-13(14)16-11(7)21/h1,5-6,8-9,12,19-20H,4H2,2H3,(H4-,14,15,16,21,22,23,24,25)/p-1/t6-,8?,9+,12-/m1/s1.

What are the key properties of [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-ethynylphosphinate?

[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-ethynylphosphinate has a molecular weight of 464.24 g/mol, XLogP of -3.60, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-ethynylphosphinate is sourced from PubChem (CID 153452605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).