[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C16H23N5O10P2 — CID 11192200

About [(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 11192200) has the molecular formula C16H23N5O10P2 and a molecular weight of 507.33 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 11192200
• Molecular Formula: C16H23N5O10P2
• Molecular Weight: 507.33 g/mol
• Exact Mass: 507.09
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C16H23N5O10P2/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(23)12(22)9(30-16)7-29-33(27,28)31-32(24,25)26/h8-9,12-13,16,22-23H,2-4,7H2,1H3,(H,27,28)(H2,17,19,20)(H2,24,25,26)/t9-,12-,13-,16-/m1/s1
• InChIKey: ZJPPQZWXGCJYRT-RVXWVPLUSA-N
• XLogP: -0.20
• TPSA: 232.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	507.33
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 11192200) is [(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is CCCCC#Cc1nc(N)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-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is ZJPPQZWXGCJYRT-RVXWVPLUSA-N. The full InChI is InChI=1S/C16H23N5O10P2/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(23)12(22)9(30-16)7-29-33(27,28)31-32(24,25)26/h8-9,12-13,16,22-23H,2-4,7H2,1H3,(H,27,28)(H2,17,19,20)(H2,24,25,26)/t9-,12-,13-,16-/m1/s1.

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

[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 507.33 g/mol, XLogP of -0.20, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 11192200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).