[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxan-2-yloxy)phosphoryl]methyl]phosphinic acid

C16H25N5O10P2 — CID 170551005

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxan-2-yloxy)phosphoryl]methyl]phosphinic acid

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxan-2-yloxy)phosphoryl]methyl]phosphinic acid (PubChem CID 170551005) has the molecular formula C16H25N5O10P2 and a molecular weight of 509.35 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxan-2-yloxy)phosphoryl]methyl]phosphinic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxan-2-yloxy)phosphoryl]methyl]phosphinic acid
• PubChem CID: 170551005
• Molecular Formula: C16H25N5O10P2
• Molecular Weight: 509.35 g/mol
• Exact Mass: 509.11
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxan-2-yloxy)phosphoryl]methyl]phosphinic acid
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OC2CCCCO2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C16H25N5O10P2/c17-14-11-15(19-6-18-14)21(7-20-11)16-13(23)12(22)9(30-16)5-29-32(24,25)8-33(26,27)31-10-3-1-2-4-28-10/h6-7,9-10,12-13,16,22-23H,1-5,8H2,(H,24,25)(H,26,27)(H2,17,18,19)/t9-,10?,12-,13-,16-/m1/s1
• InChIKey: UUALSOWNMDYHFK-INOFZQSRSA-N
• XLogP: -0.08
• TPSA: 221.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.35
LogP ≤ 5	-0.08
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-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxan-2-yloxy)phosphoryl]methyl]phosphinic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxan-2-yloxy)phosphoryl]methyl]phosphinic acid (CID 170551005) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxan-2-yloxy)phosphoryl]methyl]phosphinic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxan-2-yloxy)phosphoryl]methyl]phosphinic acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxan-2-yloxy)phosphoryl]methyl]phosphinic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OC2CCCCO2)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxan-2-yloxy)phosphoryl]methyl]phosphinic acid?

The InChIKey is UUALSOWNMDYHFK-INOFZQSRSA-N. The full InChI is InChI=1S/C16H25N5O10P2/c17-14-11-15(19-6-18-14)21(7-20-11)16-13(23)12(22)9(30-16)5-29-32(24,25)8-33(26,27)31-10-3-1-2-4-28-10/h6-7,9-10,12-13,16,22-23H,1-5,8H2,(H,24,25)(H,26,27)(H2,17,18,19)/t9-,10?,12-,13-,16-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxan-2-yloxy)phosphoryl]methyl]phosphinic acid?

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxan-2-yloxy)phosphoryl]methyl]phosphinic acid has a molecular weight of 509.35 g/mol, XLogP of -0.08, 8 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-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxan-2-yloxy)phosphoryl]methyl]phosphinic acid is sourced from PubChem (CID 170551005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).