[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (7-chloro-6-oxoheptyl) hydrogen phosphate

C17H25ClN5O9P — CID 159065042

About [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (7-chloro-6-oxoheptyl) hydrogen phosphate

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (7-chloro-6-oxoheptyl) hydrogen phosphate (PubChem CID 159065042) has the molecular formula C17H25ClN5O9P and a molecular weight of 509.84 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (7-chloro-6-oxoheptyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (7-chloro-6-oxoheptyl) hydrogen phosphate
• PubChem CID: 159065042
• Molecular Formula: C17H25ClN5O9P
• Molecular Weight: 509.84 g/mol
• Exact Mass: 509.11
• IUPAC Name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (7-chloro-6-oxoheptyl) hydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OCCCCCC(=O)CCl)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C17H25ClN5O9P/c18-6-9(24)4-2-1-3-5-30-33(28,29)31-7-10-12(25)13(26)16(32-10)23-8-20-11-14(23)21-17(19)22-15(11)27/h8,10,12-13,16,25-26H,1-7H2,(H,28,29)(H3,19,21,22,27)/t10-,12-,13-,16-/m1/s1
• InChIKey: JYYIGERIFUCXQT-XNIJJKJLSA-N
• XLogP: -0.18
• TPSA: 212.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.84
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (7-chloro-6-oxoheptyl) hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (7-chloro-6-oxoheptyl) hydrogen phosphate (CID 159065042) is [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (7-chloro-6-oxoheptyl) hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (7-chloro-6-oxoheptyl) hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (7-chloro-6-oxoheptyl) hydrogen phosphate is Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OCCCCCC(=O)CCl)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (7-chloro-6-oxoheptyl) hydrogen phosphate?

The InChIKey is JYYIGERIFUCXQT-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H25ClN5O9P/c18-6-9(24)4-2-1-3-5-30-33(28,29)31-7-10-12(25)13(26)16(32-10)23-8-20-11-14(23)21-17(19)22-15(11)27/h8,10,12-13,16,25-26H,1-7H2,(H,28,29)(H3,19,21,22,27)/t10-,12-,13-,16-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (7-chloro-6-oxoheptyl) hydrogen phosphate?

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (7-chloro-6-oxoheptyl) hydrogen phosphate has a molecular weight of 509.84 g/mol, XLogP of -0.18, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (7-chloro-6-oxoheptyl) hydrogen phosphate is sourced from PubChem (CID 159065042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).