(2S)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-methylpentanoic acid

C16H24FN6O8P — CID 126742868

About (2S)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-methylpentanoic acid

(2S)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-methylpentanoic acid (PubChem CID 126742868) has the molecular formula C16H24FN6O8P and a molecular weight of 478.37 g/mol. Its IUPAC name is (2S)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-methylpentanoic acid
• PubChem CID: 126742868
• Molecular Formula: C16H24FN6O8P
• Molecular Weight: 478.37 g/mol
• Exact Mass: 478.14
• IUPAC Name: (2S)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H](O)[C@@H]1O)C(=O)O
• InChI: InChI=1S/C16H24FN6O8P/c1-6(2)3-7(15(26)27)22-32(28,29)30-4-8-10(24)11(25)14(31-8)23-5-19-9-12(18)20-16(17)21-13(9)23/h5-8,10-11,14,24-25H,3-4H2,1-2H3,(H,26,27)(H2,18,20,21)(H2,22,28,29)/t7-,8+,10+,11-,14+/m0/s1
• InChIKey: JLAXDOPNQODCBV-GCVBLCJJSA-N
• XLogP: -0.63
• TPSA: 215.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	478.37
LogP ≤ 5	-0.63
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 (2S)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-methylpentanoic acid (CID 126742868) is (2S)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H](O)[C@@H]1O)C(=O)O.

What is the InChIKey of (2S)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-methylpentanoic acid?

The InChIKey is JLAXDOPNQODCBV-GCVBLCJJSA-N. The full InChI is InChI=1S/C16H24FN6O8P/c1-6(2)3-7(15(26)27)22-32(28,29)30-4-8-10(24)11(25)14(31-8)23-5-19-9-12(18)20-16(17)21-13(9)23/h5-8,10-11,14,24-25H,3-4H2,1-2H3,(H,26,27)(H2,18,20,21)(H2,22,28,29)/t7-,8+,10+,11-,14+/m0/s1.

What are the key properties of (2S)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-methylpentanoic acid?

(2S)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-methylpentanoic acid has a molecular weight of 478.37 g/mol, XLogP of -0.63, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 126742868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).