[(2R,3S,4R,5R)-5-[7-[(4-chlorophenyl)methyl]-2-(methylamino)-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C18H23ClN5O8P — CID 135546231

About [(2R,3S,4R,5R)-5-[7-[(4-chlorophenyl)methyl]-2-(methylamino)-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-[7-[(4-chlorophenyl)methyl]-2-(methylamino)-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 135546231) has the molecular formula C18H23ClN5O8P and a molecular weight of 503.84 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[7-[(4-chlorophenyl)methyl]-2-(methylamino)-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[7-[(4-chlorophenyl)methyl]-2-(methylamino)-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 135546231
• Molecular Formula: C18H23ClN5O8P
• Molecular Weight: 503.84 g/mol
• Exact Mass: 503.10
• IUPAC Name: [(2R,3S,4R,5R)-5-[7-[(4-chlorophenyl)methyl]-2-(methylamino)-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: CNc1nc2c(c(=O)[nH]1)N(Cc1ccc(Cl)cc1)CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C18H23ClN5O8P/c1-20-18-21-15-12(16(27)22-18)23(6-9-2-4-10(19)5-3-9)8-24(15)17-14(26)13(25)11(32-17)7-31-33(28,29)30/h2-5,11,13-14,17,25-26H,6-8H2,1H3,(H2,28,29,30)(H2,20,21,22,27)/t11-,13-,14-,17-/m1/s1
• InChIKey: DZFWBYCUSMHXNO-LSCFUAHRSA-N
• XLogP: -0.19
• TPSA: 180.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.84
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-[7-[(4-chlorophenyl)methyl]-2-(methylamino)-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-[7-[(4-chlorophenyl)methyl]-2-(methylamino)-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 135546231) is [(2R,3S,4R,5R)-5-[7-[(4-chlorophenyl)methyl]-2-(methylamino)-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-[7-[(4-chlorophenyl)methyl]-2-(methylamino)-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is CNc1nc2c(c(=O)[nH]1)N(Cc1ccc(Cl)cc1)CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.

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

The InChIKey is DZFWBYCUSMHXNO-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H23ClN5O8P/c1-20-18-21-15-12(16(27)22-18)23(6-9-2-4-10(19)5-3-9)8-24(15)17-14(26)13(25)11(32-17)7-31-33(28,29)30/h2-5,11,13-14,17,25-26H,6-8H2,1H3,(H2,28,29,30)(H2,20,21,22,27)/t11-,13-,14-,17-/m1/s1.

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

[(2R,3S,4R,5R)-5-[7-[(4-chlorophenyl)methyl]-2-(methylamino)-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 503.84 g/mol, XLogP of -0.19, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[7-[(4-chlorophenyl)methyl]-2-(methylamino)-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135546231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).