1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione

C9H11FN2O7P+ — CID 90663802

IUPAC1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@@H]3O[P+](O)(O)OC[C@H]3O2)cc1F
InChIInChI=1S/C9H10FN2O7P/c10-4-2-12(9(14)11-8(4)13)7-1-5-6(18-7)3-17-20(15,16)19-5/h2,5-7,15-16H,1,3H2/p+1/t5-,6+,7+/m0/s1
InChIKeyHXUQUPXHEBEJQE-RRKCRQDMSA-O
MW309.17 g/mol
LogP-0.96
Rot. Bonds1

About 1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione

1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 90663802) has the molecular formula C9H11FN2O7P+ and a molecular weight of 309.17 g/mol. Its IUPAC name is 1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID90663802
Molecular FormulaC9H11FN2O7P+
Molecular Weight309.17 g/mol
Exact Mass309.03
IUPAC Name1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@@H]3O[P+](O)(O)OC[C@H]3O2)cc1F
InChIInChI=1S/C9H10FN2O7P/c10-4-2-12(9(14)11-8(4)13)7-1-5-6(18-7)3-17-20(15,16)19-5/h2,5-7,15-16H,1,3H2/p+1/t5-,6+,7+/m0/s1
InChIKeyHXUQUPXHEBEJQE-RRKCRQDMSA-O
XLogP-0.96
TPSA123.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-bromopyrimidine-2,4-dione;azane
CID 90663807
1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione
CID 10799340
1-[(4aR,6R,7aS)-2-(cyclohexylmethoxy)-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione
CID 139330564
(5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid
CID 70610848
5-fluoro-1-[(2R,5R)-4-hydroxy-5-propan-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 162705739
1-[(2R,5R)-4-deuterio-5-[dideuterio(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 171391596
2-bromo-N-[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 131843751
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 139053601
5-fluoro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14541189
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 66863184
5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 11967954
1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethenyl dihydrogen phosphate
CID 170689089

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione (CID 90663802) is 1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C[C@@H]3O[P+](O)(O)OC[C@H]3O2)cc1F.
What is the InChIKey of 1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is HXUQUPXHEBEJQE-RRKCRQDMSA-O. The full InChI is InChI=1S/C9H10FN2O7P/c10-4-2-12(9(14)11-8(4)13)7-1-5-6(18-7)3-17-20(15,16)19-5/h2,5-7,15-16H,1,3H2/p+1/t5-,6+,7+/m0/s1.
What are the key properties of 1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione?
1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 309.17 g/mol, XLogP of -0.96, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 90663802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).