[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate

C14H20ClN6O8P — CID 136994261

About [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate

[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate (PubChem CID 136994261) has the molecular formula C14H20ClN6O8P and a molecular weight of 466.78 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate
• PubChem CID: 136994261
• Molecular Formula: C14H20ClN6O8P
• Molecular Weight: 466.78 g/mol
• Exact Mass: 466.08
• IUPAC Name: [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OCCNC(=O)CCl)O2)c(=O)[nH]1
• InChI: InChI=1S/C14H20ClN6O8P/c15-4-9(23)17-1-2-27-30(25,26)28-5-8-7(22)3-10(29-8)21-6-18-11-12(21)19-14(16)20-13(11)24/h6-8,10,22H,1-5H2,(H,17,23)(H,25,26)(H3,16,19,20,24)/t7-,8-,10-/m1/s1
• InChIKey: LNENEDZTIPVYFU-NQMVMOMDSA-N
• XLogP: -1.16
• TPSA: 203.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.78
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate?

The IUPAC name of [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate (CID 136994261) is [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate.

What is the SMILES notation for [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate?

The canonical SMILES for [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate is Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OCCNC(=O)CCl)O2)c(=O)[nH]1.

What is the InChIKey of [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate?

The InChIKey is LNENEDZTIPVYFU-NQMVMOMDSA-N. The full InChI is InChI=1S/C14H20ClN6O8P/c15-4-9(23)17-1-2-27-30(25,26)28-5-8-7(22)3-10(29-8)21-6-18-11-12(21)19-14(16)20-13(11)24/h6-8,10,22H,1-5H2,(H,17,23)(H,25,26)(H3,16,19,20,24)/t7-,8-,10-/m1/s1.

What are the key properties of [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate?

[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate has a molecular weight of 466.78 g/mol, XLogP of -1.16, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate is sourced from PubChem (CID 136994261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).