9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one

C10H12FN5O5 — CID 156630904

About 9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one

9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one (PubChem CID 156630904) has the molecular formula C10H12FN5O5 and a molecular weight of 301.23 g/mol. Its IUPAC name is 9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one
• PubChem CID: 156630904
• Molecular Formula: C10H12FN5O5
• Molecular Weight: 301.23 g/mol
• Exact Mass: 301.08
• IUPAC Name: 9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one
• SMILES: O=c1[nH]c(NF)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C10H12FN5O5/c11-15-10-13-7-4(8(20)14-10)12-2-16(7)9-6(19)5(18)3(1-17)21-9/h2-3,5-6,9,17-19H,1H2,(H2,13,14,15,20)/t3-,5-,6+,9-/m1/s1
• InChIKey: NJWWDRWLTDYQDM-FJFJXFQQSA-N
• XLogP: -1.97
• TPSA: 145.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	301.23
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one?

The IUPAC name of 9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one (CID 156630904) is 9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one.

What is the SMILES notation for 9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one?

The canonical SMILES for 9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one is O=c1[nH]c(NF)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of 9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one?

The InChIKey is NJWWDRWLTDYQDM-FJFJXFQQSA-N. The full InChI is InChI=1S/C10H12FN5O5/c11-15-10-13-7-4(8(20)14-10)12-2-16(7)9-6(19)5(18)3(1-17)21-9/h2-3,5-6,9,17-19H,1H2,(H2,13,14,15,20)/t3-,5-,6+,9-/m1/s1.

What are the key properties of 9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one?

9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one has a molecular weight of 301.23 g/mol, XLogP of -1.97, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one is sourced from PubChem (CID 156630904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).