[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] phosphate

C15H23N5O14P2 — CID 54135460

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] phosphate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] phosphate (PubChem CID 54135460) has the molecular formula C15H23N5O14P2 and a molecular weight of 559.32 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] phosphate
• PubChem CID: 54135460
• Molecular Formula: C15H23N5O14P2
• Molecular Weight: 559.32 g/mol
• Exact Mass: 559.07
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O[C@@H](C=O)[C@H](O)[C@H](O)CO)OP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(32-15)3-31-36(30,34-35(27,28)29)33-7(2-22)10(24)6(23)1-21/h2,4-8,10-12,15,21,23-26H,1,3H2,(H2,16,17,18)(H2,27,28,29)/t6-,7+,8-,10-,11-,12-,15-,36?/m1/s1
• InChIKey: NXJIVFHQCWQTFX-IPWHWMAASA-N
• XLogP: -3.44
• TPSA: 299.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	559.32
LogP ≤ 5	-3.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] phosphate (CID 54135460) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O[C@@H](C=O)[C@H](O)[C@H](O)CO)OP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] phosphate?

The InChIKey is NXJIVFHQCWQTFX-IPWHWMAASA-N. The full InChI is InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(32-15)3-31-36(30,34-35(27,28)29)33-7(2-22)10(24)6(23)1-21/h2,4-8,10-12,15,21,23-26H,1,3H2,(H2,16,17,18)(H2,27,28,29)/t6-,7+,8-,10-,11-,12-,15-,36?/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] phosphate?

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] phosphate has a molecular weight of 559.32 g/mol, XLogP of -3.44, 12 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] phosphate is sourced from PubChem (CID 54135460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).