[(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid

C11H20N5O12P3 — CID 5327127

About [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid

[(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid (PubChem CID 5327127) has the molecular formula C11H20N5O12P3 and a molecular weight of 507.23 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid
• PubChem CID: 5327127
• Molecular Formula: C11H20N5O12P3
• Molecular Weight: 507.23 g/mol
• Exact Mass: 507.03
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid
• SMILES: Nc1ncnc2c1NCN2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C11H20N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2,5,7-8,11,15,17-18H,1,3-4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
• InChIKey: FQHLOAMYZLIPNN-IOSLPCCCSA-N
• XLogP: -1.85
• TPSA: 267.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	507.23
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	8
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-(6-amino-7,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid (CID 5327127) is [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid is Nc1ncnc2c1NCN2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid?

The InChIKey is FQHLOAMYZLIPNN-IOSLPCCCSA-N. The full InChI is InChI=1S/C11H20N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2,5,7-8,11,15,17-18H,1,3-4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid?

[(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid has a molecular weight of 507.23 g/mol, XLogP of -1.85, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid is sourced from PubChem (CID 5327127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).