[(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C15H23N6O8P — CID 71380415

About [(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 71380415) has the molecular formula C15H23N6O8P and a molecular weight of 446.36 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 71380415
• Molecular Formula: C15H23N6O8P
• Molecular Weight: 446.36 g/mol
• Exact Mass: 446.13
• IUPAC Name: [(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: CCCC(N)C(=O)Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C15H23N6O8P/c1-2-3-7(16)14(24)20-12-9-13(18-5-17-12)21(6-19-9)15-11(23)10(22)8(29-15)4-28-30(25,26)27/h5-8,10-11,15,22-23H,2-4,16H2,1H3,(H2,25,26,27)(H,17,18,20,24)/t7?,8-,10-,11-,15+/m1/s1
• InChIKey: MPKSMWMQIYWZLZ-PHDHAJCNSA-N
• XLogP: -1.38
• TPSA: 215.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	446.36
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 71380415) is [(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is CCCC(N)C(=O)Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is MPKSMWMQIYWZLZ-PHDHAJCNSA-N. The full InChI is InChI=1S/C15H23N6O8P/c1-2-3-7(16)14(24)20-12-9-13(18-5-17-12)21(6-19-9)15-11(23)10(22)8(29-15)4-28-30(25,26)27/h5-8,10-11,15,22-23H,2-4,16H2,1H3,(H2,25,26,27)(H,17,18,20,24)/t7?,8-,10-,11-,15+/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 446.36 g/mol, XLogP of -1.38, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 71380415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).