[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C17H23N5O11P2 — CID 176659735

About [(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 176659735) has the molecular formula C17H23N5O11P2 and a molecular weight of 535.34 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 176659735
• Molecular Formula: C17H23N5O11P2
• Molecular Weight: 535.34 g/mol
• Exact Mass: 535.09
• IUPAC Name: [(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: Nc1nc2c(c(=O)[nH]1)N(Cc1ccccc1)CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H23N5O11P2/c18-17-19-14-11(15(25)20-17)21(6-9-4-2-1-3-5-9)8-22(14)16-13(24)12(23)10(32-16)7-31-35(29,30)33-34(26,27)28/h1-5,10,12-13,16,23-24H,6-8H2,(H,29,30)(H2,26,27,28)(H3,18,19,20,25)/t10-,12-,13-,16-/m1/s1
• InChIKey: DTLTVQDDNUWZGM-XNIJJKJLSA-N
• XLogP: -1.19
• TPSA: 241.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	535.34
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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-7-benzyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 176659735) is [(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is Nc1nc2c(c(=O)[nH]1)N(Cc1ccccc1)CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is DTLTVQDDNUWZGM-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H23N5O11P2/c18-17-19-14-11(15(25)20-17)21(6-9-4-2-1-3-5-9)8-22(14)16-13(24)12(23)10(32-16)7-31-35(29,30)33-34(26,27)28/h1-5,10,12-13,16,23-24H,6-8H2,(H,29,30)(H2,26,27,28)(H3,18,19,20,25)/t10-,12-,13-,16-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 535.34 g/mol, XLogP of -1.19, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 176659735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).