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

C12H15FN5O9P — CID 118469817

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

(2S)-2-[[(2R,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid (PubChem CID 118469817) has the molecular formula C12H15FN5O9P and a molecular weight of 423.25 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
• PubChem CID: 118469817
• Molecular Formula: C12H15FN5O9P
• Molecular Weight: 423.25 g/mol
• Exact Mass: 423.06
• IUPAC Name: (2S)-2-[[(2R,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
• SMILES: Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO[C@H](C(=O)O)P(=O)(O)O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C12H15FN5O9P/c13-12-16-7(14)4-8(17-12)18(2-15-4)9-6(20)5(19)3(27-9)1-26-11(10(21)22)28(23,24)25/h2-3,5-6,9,11,19-20H,1H2,(H,21,22)(H2,14,16,17)(H2,23,24,25)/t3-,5+,6-,9-,11+/m1/s1
• InChIKey: SGCANUARCJWKQX-GSZNYGNPSA-N
• XLogP: -2.23
• TPSA: 223.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	423.25
LogP ≤ 5	-2.23
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,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid?

The IUPAC name of (2S)-2-[[(2R,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid (CID 118469817) is (2S)-2-[[(2R,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid.

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

The canonical SMILES for (2S)-2-[[(2R,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid is Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO[C@H](C(=O)O)P(=O)(O)O)[C@H](O)[C@H]1O.

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

The InChIKey is SGCANUARCJWKQX-GSZNYGNPSA-N. The full InChI is InChI=1S/C12H15FN5O9P/c13-12-16-7(14)4-8(17-12)18(2-15-4)9-6(20)5(19)3(27-9)1-26-11(10(21)22)28(23,24)25/h2-3,5-6,9,11,19-20H,1H2,(H,21,22)(H2,14,16,17)(H2,23,24,25)/t3-,5+,6-,9-,11+/m1/s1.

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

(2S)-2-[[(2R,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid has a molecular weight of 423.25 g/mol, XLogP of -2.23, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid is sourced from PubChem (CID 118469817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).