1-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-6-iodopyrimidine-2,4-dione

C9H9FIN2O7P — CID 68662922

IUPAC1-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-6-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@@H]3OP(=O)(O)OC[C@H]3O2)c(I)c1F
InChIInChI=1S/C9H9FIN2O7P/c10-6-7(11)13(9(15)12-8(6)14)5-1-3-4(19-5)2-18-21(16,17)20-3/h3-5H,1-2H2,(H,16,17)(H,12,14,15)/t3-,4+,5+/m0/s1
InChIKeyPFEVMKFPUKRZCS-VPENINKCSA-N
MW434.05 g/mol
LogP0.08
Rot. Bonds1

About 1-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-6-iodopyrimidine-2,4-dione

1-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-6-iodopyrimidine-2,4-dione (PubChem CID 68662922) has the molecular formula C9H9FIN2O7P and a molecular weight of 434.05 g/mol. Its IUPAC name is 1-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-6-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-6-iodopyrimidine-2,4-dione
PubChem CID68662922
Molecular FormulaC9H9FIN2O7P
Molecular Weight434.05 g/mol
Exact Mass433.92
IUPAC Name1-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-6-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@@H]3OP(=O)(O)OC[C@H]3O2)c(I)c1F
InChIInChI=1S/C9H9FIN2O7P/c10-6-7(11)13(9(15)12-8(6)14)5-1-3-4(19-5)2-18-21(16,17)20-3/h3-5H,1-2H2,(H,16,17)(H,12,14,15)/t3-,4+,5+/m0/s1
InChIKeyPFEVMKFPUKRZCS-VPENINKCSA-N
XLogP0.08
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.05
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-6-iodopyrimidine-2,4-dione with MolForge

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Related Compounds

2-amino-9-[(1R,6S,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 135961756
1-(2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-5-methyl-1,3-diazinane-2,4-dione
CID 45055443
9-[(1S,6S,10S,15R)-3,12-dihydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 137292819
2-amino-9-[(6R,8R,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 136602236
2-amino-9-[(1S,6R,8R,10S,15R,17R)-17-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4,5-dihydro-1H-purin-6-one
CID 137465931
[3-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-methylpropanoate
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CID 11191756
1-[(4aR,6R)-2-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
CID 88579954
1-[(4aR,6R,7aS)-2-hexoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione
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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
1-[(4aR,6R,7aS)-2-oxo-2-(2-phenylprop-2-enyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-6-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-6-iodopyrimidine-2,4-dione (CID 68662922) is 1-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-6-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-6-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-6-iodopyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C[C@@H]3OP(=O)(O)OC[C@H]3O2)c(I)c1F.
What is the InChIKey of 1-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-6-iodopyrimidine-2,4-dione?
The InChIKey is PFEVMKFPUKRZCS-VPENINKCSA-N. The full InChI is InChI=1S/C9H9FIN2O7P/c10-6-7(11)13(9(15)12-8(6)14)5-1-3-4(19-5)2-18-21(16,17)20-3/h3-5H,1-2H2,(H,16,17)(H,12,14,15)/t3-,4+,5+/m0/s1.
What are the key properties of 1-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-6-iodopyrimidine-2,4-dione?
1-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-6-iodopyrimidine-2,4-dione has a molecular weight of 434.05 g/mol, XLogP of 0.08, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-6-iodopyrimidine-2,4-dione is sourced from PubChem (CID 68662922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).