1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-2-(2,2,2-trichloroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione

C11H12Cl3N2O8P — CID 102095543

IUPAC1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-2-(2,2,2-trichloroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@H]3OP(=O)(OCC(Cl)(Cl)Cl)O[C@H]32)c(=O)[nH]1
InChIInChI=1S/C11H12Cl3N2O8P/c12-11(13,14)4-21-25(20)23-7-5(3-17)22-9(8(7)24-25)16-2-1-6(18)15-10(16)19/h1-2,5,7-9,17H,3-4H2,(H,15,18,19)/t5-,7-,8-,9-,25?/m1/s1
InChIKeyKHSZXTFRFNWXFV-RZRFIKHHSA-N
MW437.56 g/mol
LogP0.71
Rot. Bonds4

About 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-2-(2,2,2-trichloroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione

1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-2-(2,2,2-trichloroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione (PubChem CID 102095543) has the molecular formula C11H12Cl3N2O8P and a molecular weight of 437.56 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-2-(2,2,2-trichloroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-2-(2,2,2-trichloroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
PubChem CID102095543
Molecular FormulaC11H12Cl3N2O8P
Molecular Weight437.56 g/mol
Exact Mass435.94
IUPAC Name1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-2-(2,2,2-trichloroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@H]3OP(=O)(OCC(Cl)(Cl)Cl)O[C@H]32)c(=O)[nH]1
InChIInChI=1S/C11H12Cl3N2O8P/c12-11(13,14)4-21-25(20)23-7-5(3-17)22-9(8(7)24-25)16-2-1-6(18)15-10(16)19/h1-2,5,7-9,17H,3-4H2,(H,15,18,19)/t5-,7-,8-,9-,25?/m1/s1
InChIKeyKHSZXTFRFNWXFV-RZRFIKHHSA-N
XLogP0.71
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-2-(2,2,2-trichloroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(3aS,4S,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
CID 56965948
1-[(3aR,4R,6S,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
CID 51396763
sodium 1-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2-oxido-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
CID 56846221
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
CID 11256235
1-[(1S,2R,4R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 176801499
1-[(3aS,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]pyrimidine-2,4-dione
CID 125124799
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-2-(2,2,2-trichloroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-2-(2,2,2-trichloroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione (CID 102095543) is 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-2-(2,2,2-trichloroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-2-(2,2,2-trichloroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-2-(2,2,2-trichloroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CO)[C@H]3OP(=O)(OCC(Cl)(Cl)Cl)O[C@H]32)c(=O)[nH]1.
What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-2-(2,2,2-trichloroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione?
The InChIKey is KHSZXTFRFNWXFV-RZRFIKHHSA-N. The full InChI is InChI=1S/C11H12Cl3N2O8P/c12-11(13,14)4-21-25(20)23-7-5(3-17)22-9(8(7)24-25)16-2-1-6(18)15-10(16)19/h1-2,5,7-9,17H,3-4H2,(H,15,18,19)/t5-,7-,8-,9-,25?/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-2-(2,2,2-trichloroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione?
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-2-(2,2,2-trichloroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione has a molecular weight of 437.56 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-2-(2,2,2-trichloroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 102095543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).