1-[(4aR,6R,7R,7aR)-2-chloro-7-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione

C18H20ClN2O7PS — CID 172584759

IUPAC1-[(4aR,6R,7R,7aR)-2-chloro-7-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESCO[C@@H]1[C@@H]2OP(=S)(Cl)OC[C@H]2O[C@H]1n1ccc(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C18H20ClN2O7PS/c1-24-16-15-13(10-26-29(19,30)28-15)27-17(16)20-8-7-14(22)21(18(20)23)11-25-9-12-5-3-2-4-6-12/h2-8,13,15-17H,9-11H2,1H3/t13-,15-,16-,17-,29?/m1/s1
InChIKeyIKVIENRTHKGINO-WDJGLUJWSA-N
MW474.86 g/mol
LogP1.98
Rot. Bonds6

About 1-[(4aR,6R,7R,7aR)-2-chloro-7-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione

1-[(4aR,6R,7R,7aR)-2-chloro-7-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione (PubChem CID 172584759) has the molecular formula C18H20ClN2O7PS and a molecular weight of 474.86 g/mol. Its IUPAC name is 1-[(4aR,6R,7R,7aR)-2-chloro-7-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4aR,6R,7R,7aR)-2-chloro-7-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
PubChem CID172584759
Molecular FormulaC18H20ClN2O7PS
Molecular Weight474.86 g/mol
Exact Mass474.04
IUPAC Name1-[(4aR,6R,7R,7aR)-2-chloro-7-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESCO[C@@H]1[C@@H]2OP(=S)(Cl)OC[C@H]2O[C@H]1n1ccc(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C18H20ClN2O7PS/c1-24-16-15-13(10-26-29(19,30)28-15)27-17(16)20-8-7-14(22)21(18(20)23)11-25-9-12-5-3-2-4-6-12/h2-8,13,15-17H,9-11H2,1H3/t13-,15-,16-,17-,29?/m1/s1
InChIKeyIKVIENRTHKGINO-WDJGLUJWSA-N
XLogP1.98
TPSA90.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.86
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(4aR,6R,7R,7aR)-2-chloro-7-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 170334053
[(2R,3R,5R)-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxy-2-(phosphorosooxymethoxy)oxolan-3-yl] benzoate
CID 167378765
1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 143414579
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59243561
[(2R)-5-acetyloxy-2-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 70928608
1-[(4R,6R,6aS)-2,2-dimethyl-6-[2-(trioxidanylsulfanyloxy)ethoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59243543
1-[(2R,3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-5-oxo-3,4,7,7a-tetrahydro-2H-furo[2,3-c]pyran-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 10649581
1-[(2R,3S,4S,5R)-3,5-bis(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 175677961
1-[(2R,3R,4R,5R)-5-[[[(2S,3S,4R,5R)-2-[(4-bromophenyl)sulfanylmethyl]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 178136798
1-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 100942223
3-(phenylmethoxymethyl)-1-propylpyrimidine-2,4-dione
CID 102940695
tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 56931108

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7R,7aR)-2-chloro-7-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(4aR,6R,7R,7aR)-2-chloro-7-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione (CID 172584759) is 1-[(4aR,6R,7R,7aR)-2-chloro-7-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4aR,6R,7R,7aR)-2-chloro-7-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(4aR,6R,7R,7aR)-2-chloro-7-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione is CO[C@@H]1[C@@H]2OP(=S)(Cl)OC[C@H]2O[C@H]1n1ccc(=O)n(COCc2ccccc2)c1=O.
What is the InChIKey of 1-[(4aR,6R,7R,7aR)-2-chloro-7-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The InChIKey is IKVIENRTHKGINO-WDJGLUJWSA-N. The full InChI is InChI=1S/C18H20ClN2O7PS/c1-24-16-15-13(10-26-29(19,30)28-15)27-17(16)20-8-7-14(22)21(18(20)23)11-25-9-12-5-3-2-4-6-12/h2-8,13,15-17H,9-11H2,1H3/t13-,15-,16-,17-,29?/m1/s1.
What are the key properties of 1-[(4aR,6R,7R,7aR)-2-chloro-7-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
1-[(4aR,6R,7R,7aR)-2-chloro-7-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione has a molecular weight of 474.86 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7R,7aR)-2-chloro-7-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 172584759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).