[(2S,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-1,3-dihydroxy-2-methoxybutan-2-yl] hypofluorite

C9H13F2N3O5 — CID 134366143

IUPAC[(2S,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-1,3-dihydroxy-2-methoxybutan-2-yl] hypofluorite
SMILESCO[C@@](CO)(OF)[C@@H](O)[C@@H](F)n1ccc(N)nc1=O
InChIInChI=1S/C9H13F2N3O5/c1-18-9(4-15,19-11)6(16)7(10)14-3-2-5(12)13-8(14)17/h2-3,6-7,15-16H,4H2,1H3,(H2,12,13,17)/t6-,7-,9-/m0/s1
InChIKeyRKTNACZUIFAABB-ZKWXMUAHSA-N
MW281.21 g/mol
LogP-1.11
Rot. Bonds6

About [(2S,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-1,3-dihydroxy-2-methoxybutan-2-yl] hypofluorite

[(2S,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-1,3-dihydroxy-2-methoxybutan-2-yl] hypofluorite (PubChem CID 134366143) has the molecular formula C9H13F2N3O5 and a molecular weight of 281.21 g/mol. Its IUPAC name is [(2S,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-1,3-dihydroxy-2-methoxybutan-2-yl] hypofluorite.

Molecular Properties

Compound Name[(2S,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-1,3-dihydroxy-2-methoxybutan-2-yl] hypofluorite
PubChem CID134366143
Molecular FormulaC9H13F2N3O5
Molecular Weight281.21 g/mol
Exact Mass281.08
IUPAC Name[(2S,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-1,3-dihydroxy-2-methoxybutan-2-yl] hypofluorite
SMILESCO[C@@](CO)(OF)[C@@H](O)[C@@H](F)n1ccc(N)nc1=O
InChIInChI=1S/C9H13F2N3O5/c1-18-9(4-15,19-11)6(16)7(10)14-3-2-5(12)13-8(14)17/h2-3,6-7,15-16H,4H2,1H3,(H2,12,13,17)/t6-,7-,9-/m0/s1
InChIKeyRKTNACZUIFAABB-ZKWXMUAHSA-N
XLogP-1.11
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.21
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-1,3-dihydroxy-2-methoxybutan-2-yl] hypofluorite?
The IUPAC name of [(2S,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-1,3-dihydroxy-2-methoxybutan-2-yl] hypofluorite (CID 134366143) is [(2S,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-1,3-dihydroxy-2-methoxybutan-2-yl] hypofluorite.
What is the SMILES notation for [(2S,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-1,3-dihydroxy-2-methoxybutan-2-yl] hypofluorite?
The canonical SMILES for [(2S,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-1,3-dihydroxy-2-methoxybutan-2-yl] hypofluorite is CO[C@@](CO)(OF)[C@@H](O)[C@@H](F)n1ccc(N)nc1=O.
What is the InChIKey of [(2S,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-1,3-dihydroxy-2-methoxybutan-2-yl] hypofluorite?
The InChIKey is RKTNACZUIFAABB-ZKWXMUAHSA-N. The full InChI is InChI=1S/C9H13F2N3O5/c1-18-9(4-15,19-11)6(16)7(10)14-3-2-5(12)13-8(14)17/h2-3,6-7,15-16H,4H2,1H3,(H2,12,13,17)/t6-,7-,9-/m0/s1.
What are the key properties of [(2S,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-1,3-dihydroxy-2-methoxybutan-2-yl] hypofluorite?
[(2S,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-1,3-dihydroxy-2-methoxybutan-2-yl] hypofluorite has a molecular weight of 281.21 g/mol, XLogP of -1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-1,3-dihydroxy-2-methoxybutan-2-yl] hypofluorite is sourced from PubChem (CID 134366143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).