2-amino-2-fluoro-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one

C10H14FN5O4 — CID 67236737

IUPAC2-amino-2-fluoro-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
SMILESNC1(F)N=C2C(=NCN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1
InChIInChI=1S/C10H14FN5O4/c11-10(12)14-8-7(9(19)15-10)13-3-16(8)6-1-4(18)5(2-17)20-6/h4-6,17-18H,1-3,12H2,(H,15,19)/t4-,5+,6+,10?/m0/s1
InChIKeyOLJCCNQPRYKDBC-JKGXRCIZSA-N
MW287.25 g/mol
LogP-2.76
Rot. Bonds2

About 2-amino-2-fluoro-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one

2-amino-2-fluoro-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one (PubChem CID 67236737) has the molecular formula C10H14FN5O4 and a molecular weight of 287.25 g/mol. Its IUPAC name is 2-amino-2-fluoro-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-2-fluoro-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
PubChem CID67236737
Molecular FormulaC10H14FN5O4
Molecular Weight287.25 g/mol
Exact Mass287.10
IUPAC Name2-amino-2-fluoro-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
SMILESNC1(F)N=C2C(=NCN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1
InChIInChI=1S/C10H14FN5O4/c11-10(12)14-8-7(9(19)15-10)13-3-16(8)6-1-4(18)5(2-17)20-6/h4-6,17-18H,1-3,12H2,(H,15,19)/t4-,5+,6+,10?/m0/s1
InChIKeyOLJCCNQPRYKDBC-JKGXRCIZSA-N
XLogP-2.76
TPSA132.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 5-2.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-fluoro-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one?
The IUPAC name of 2-amino-2-fluoro-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one (CID 67236737) is 2-amino-2-fluoro-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one.
What is the SMILES notation for 2-amino-2-fluoro-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one?
The canonical SMILES for 2-amino-2-fluoro-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one is NC1(F)N=C2C(=NCN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1.
What is the InChIKey of 2-amino-2-fluoro-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one?
The InChIKey is OLJCCNQPRYKDBC-JKGXRCIZSA-N. The full InChI is InChI=1S/C10H14FN5O4/c11-10(12)14-8-7(9(19)15-10)13-3-16(8)6-1-4(18)5(2-17)20-6/h4-6,17-18H,1-3,12H2,(H,15,19)/t4-,5+,6+,10?/m0/s1.
What are the key properties of 2-amino-2-fluoro-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one?
2-amino-2-fluoro-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one has a molecular weight of 287.25 g/mol, XLogP of -2.76, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-fluoro-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one is sourced from PubChem (CID 67236737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).