[(2R,3S,4R,5R)-5-[2-amino-6-[2-(2-chloroacetyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C12H18ClN7O11P2 — CID 90477870

About [(2R,3S,4R,5R)-5-[2-amino-6-[2-(2-chloroacetyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,4R,5R)-5-[2-amino-6-[2-(2-chloroacetyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 90477870) has the molecular formula C12H18ClN7O11P2 and a molecular weight of 533.72 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-amino-6-[2-(2-chloroacetyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[2-amino-6-[2-(2-chloroacetyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 90477870
• Molecular Formula: C12H18ClN7O11P2
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.02
• IUPAC Name: [(2R,3S,4R,5R)-5-[2-amino-6-[2-(2-chloroacetyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: Nc1nc(NNC(=O)CCl)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C12H18ClN7O11P2/c13-1-5(21)18-19-9-6-10(17-12(14)16-9)20(3-15-6)11-8(23)7(22)4(30-11)2-29-33(27,28)31-32(24,25)26/h3-4,7-8,11,22-23H,1-2H2,(H,18,21)(H,27,28)(H2,24,25,26)(H3,14,16,17,19)/t4-,7-,8-,11-/m1/s1
• InChIKey: NSAANTYOCNCSNH-TZQXKBMNSA-N
• XLogP: -2.06
• TPSA: 273.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[2-(2-chloroacetyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-[2-amino-6-[2-(2-chloroacetyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 90477870) is [(2R,3S,4R,5R)-5-[2-amino-6-[2-(2-chloroacetyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[2-amino-6-[2-(2-chloroacetyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[2-amino-6-[2-(2-chloroacetyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is Nc1nc(NNC(=O)CCl)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of [(2R,3S,4R,5R)-5-[2-amino-6-[2-(2-chloroacetyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is NSAANTYOCNCSNH-TZQXKBMNSA-N. The full InChI is InChI=1S/C12H18ClN7O11P2/c13-1-5(21)18-19-9-6-10(17-12(14)16-9)20(3-15-6)11-8(23)7(22)4(30-11)2-29-33(27,28)31-32(24,25)26/h3-4,7-8,11,22-23H,1-2H2,(H,18,21)(H,27,28)(H2,24,25,26)(H3,14,16,17,19)/t4-,7-,8-,11-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[2-amino-6-[2-(2-chloroacetyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2R,3S,4R,5R)-5-[2-amino-6-[2-(2-chloroacetyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 533.72 g/mol, XLogP of -2.06, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[2-amino-6-[2-(2-chloroacetyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 90477870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).