(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid

C10H18FN5O12P2 — CID 175069794

About (2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid

(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid (PubChem CID 175069794) has the molecular formula C10H18FN5O12P2 and a molecular weight of 481.22 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
• PubChem CID: 175069794
• Molecular Formula: C10H18FN5O12P2
• Molecular Weight: 481.22 g/mol
• Exact Mass: 481.04
• IUPAC Name: (2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
• SMILES: Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.O=P(O)(O)O.O=P(O)(O)O
• InChI: InChI=1S/C10H12FN5O4.2H3O4P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9;2*1-5(2,3)4/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15);2*(H3,1,2,3,4)/t3-,5-,6+,9-;;/m1../s1
• InChIKey: QJIVBWNAMDSTAY-KKNRVDJNSA-N
• XLogP: -3.70
• TPSA: 295.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	481.22
LogP ≤ 5	-3.70
H-Bond Donors ≤ 5	10
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,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid?

The IUPAC name of (2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid (CID 175069794) is (2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid.

What is the SMILES notation for (2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid?

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

What is the InChIKey of (2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid?

The InChIKey is QJIVBWNAMDSTAY-KKNRVDJNSA-N. The full InChI is InChI=1S/C10H12FN5O4.2H3O4P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9;2*1-5(2,3)4/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15);2*(H3,1,2,3,4)/t3-,5-,6+,9-;;/m1../s1.

What are the key properties of (2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid?

(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid has a molecular weight of 481.22 g/mol, XLogP of -3.70, 2 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid is sourced from PubChem (CID 175069794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).