1-[(4aR,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one

C9H11FN3O5PS — CID 130394189

IUPAC1-[(4aR,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
SMILESNc1ccn(C2S[C@@H]3COP(=O)(O)O[C@H]3[C@@H]2F)c(=O)n1
InChIInChI=1S/C9H11FN3O5PS/c10-6-7-4(3-17-19(15,16)18-7)20-8(6)13-2-1-5(11)12-9(13)14/h1-2,4,6-8H,3H2,(H,15,16)(H2,11,12,14)/t4-,6+,7-,8?/m1/s1
InChIKeyRFOVZLYSJQGTCG-RQFJETTJSA-N
MW323.24 g/mol
LogP0.29
Rot. Bonds1

About 1-[(4aR,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one

1-[(4aR,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one (PubChem CID 130394189) has the molecular formula C9H11FN3O5PS and a molecular weight of 323.24 g/mol. Its IUPAC name is 1-[(4aR,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one.

Molecular Properties

Compound Name1-[(4aR,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
PubChem CID130394189
Molecular FormulaC9H11FN3O5PS
Molecular Weight323.24 g/mol
Exact Mass323.01
IUPAC Name1-[(4aR,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
SMILESNc1ccn(C2S[C@@H]3COP(=O)(O)O[C@H]3[C@@H]2F)c(=O)n1
InChIInChI=1S/C9H11FN3O5PS/c10-6-7-4(3-17-19(15,16)18-7)20-8(6)13-2-1-5(11)12-9(13)14/h1-2,4,6-8H,3H2,(H,15,16)(H2,11,12,14)/t4-,6+,7-,8?/m1/s1
InChIKeyRFOVZLYSJQGTCG-RQFJETTJSA-N
XLogP0.29
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?
The IUPAC name of 1-[(4aR,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one (CID 130394189) is 1-[(4aR,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one.
What is the SMILES notation for 1-[(4aR,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?
The canonical SMILES for 1-[(4aR,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one is Nc1ccn(C2S[C@@H]3COP(=O)(O)O[C@H]3[C@@H]2F)c(=O)n1.
What is the InChIKey of 1-[(4aR,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?
The InChIKey is RFOVZLYSJQGTCG-RQFJETTJSA-N. The full InChI is InChI=1S/C9H11FN3O5PS/c10-6-7-4(3-17-19(15,16)18-7)20-8(6)13-2-1-5(11)12-9(13)14/h1-2,4,6-8H,3H2,(H,15,16)(H2,11,12,14)/t4-,6+,7-,8?/m1/s1.
What are the key properties of 1-[(4aR,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?
1-[(4aR,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one has a molecular weight of 323.24 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one is sourced from PubChem (CID 130394189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).