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

C15H24N5O8P — CID 69266663

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

[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-(3-methylbutoxy)methyl] dihydrogen phosphate (PubChem CID 69266663) has the molecular formula C15H24N5O8P and a molecular weight of 433.36 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-(3-methylbutoxy)methyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-(3-methylbutoxy)methyl] dihydrogen phosphate
• PubChem CID: 69266663
• Molecular Formula: C15H24N5O8P
• Molecular Weight: 433.36 g/mol
• Exact Mass: 433.14
• IUPAC Name: [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-(3-methylbutoxy)methyl] dihydrogen phosphate
• SMILES: CC(C)CCOC(OP(=O)(O)O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C15H24N5O8P/c1-7(2)3-4-26-15(28-29(23,24)25)11-9(21)10(22)14(27-11)20-6-19-8-12(16)17-5-18-13(8)20/h5-7,9-11,14-15,21-22H,3-4H2,1-2H3,(H2,16,17,18)(H2,23,24,25)/t9-,10+,11-,14+,15?/m0/s1
• InChIKey: MBTZVDDCMFFTHB-NDVLCCOJSA-N
• XLogP: -0.47
• TPSA: 195.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.36
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-(3-methylbutoxy)methyl] dihydrogen phosphate (CID 69266663) is [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-(3-methylbutoxy)methyl] dihydrogen phosphate.

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

The canonical SMILES for [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-(3-methylbutoxy)methyl] dihydrogen phosphate is CC(C)CCOC(OP(=O)(O)O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.

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

The InChIKey is MBTZVDDCMFFTHB-NDVLCCOJSA-N. The full InChI is InChI=1S/C15H24N5O8P/c1-7(2)3-4-26-15(28-29(23,24)25)11-9(21)10(22)14(27-11)20-6-19-8-12(16)17-5-18-13(8)20/h5-7,9-11,14-15,21-22H,3-4H2,1-2H3,(H2,16,17,18)(H2,23,24,25)/t9-,10+,11-,14+,15?/m0/s1.

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

[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-(3-methylbutoxy)methyl] dihydrogen phosphate has a molecular weight of 433.36 g/mol, XLogP of -0.47, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-(3-methylbutoxy)methyl] dihydrogen phosphate is sourced from PubChem (CID 69266663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).