1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-methylphenyl)sulfonylethoxy]pyrimidin-2-one

C24H24ClN2O9PS2 — CID 88571491

IUPAC1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-methylphenyl)sulfonylethoxy]pyrimidin-2-one
SMILESCc1ccc(S(=O)(=O)CCOc2ccn([C@@H]3O[C@@H]4COP(=S)(Oc5ccccc5Cl)OC4C3O)c(=O)n2)cc1
InChIInChI=1S/C24H24ClN2O9PS2/c1-15-6-8-16(9-7-15)39(30,31)13-12-32-20-10-11-27(24(29)26-20)23-21(28)22-19(34-23)14-33-37(38,36-22)35-18-5-3-2-4-17(18)25/h2-11,19,21-23,28H,12-14H2,1H3/t19-,21?,22?,23-,37?/m1/s1
InChIKeyKMKCIGSZRAZMOE-NNNBXQHUSA-N
MW615.02 g/mol
LogP3.04
Rot. Bonds8

About 1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-methylphenyl)sulfonylethoxy]pyrimidin-2-one

1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-methylphenyl)sulfonylethoxy]pyrimidin-2-one (PubChem CID 88571491) has the molecular formula C24H24ClN2O9PS2 and a molecular weight of 615.02 g/mol. Its IUPAC name is 1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-methylphenyl)sulfonylethoxy]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-methylphenyl)sulfonylethoxy]pyrimidin-2-one
PubChem CID88571491
Molecular FormulaC24H24ClN2O9PS2
Molecular Weight615.02 g/mol
Exact Mass614.03
IUPAC Name1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-methylphenyl)sulfonylethoxy]pyrimidin-2-one
SMILESCc1ccc(S(=O)(=O)CCOc2ccn([C@@H]3O[C@@H]4COP(=S)(Oc5ccccc5Cl)OC4C3O)c(=O)n2)cc1
InChIInChI=1S/C24H24ClN2O9PS2/c1-15-6-8-16(9-7-15)39(30,31)13-12-32-20-10-11-27(24(29)26-20)23-21(28)22-19(34-23)14-33-37(38,36-22)35-18-5-3-2-4-17(18)25/h2-11,19,21-23,28H,12-14H2,1H3/t19-,21?,22?,23-,37?/m1/s1
InChIKeyKMKCIGSZRAZMOE-NNNBXQHUSA-N
XLogP3.04
TPSA135.41 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.02
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-methylphenyl)sulfonylethoxy]pyrimidin-2-one?
The IUPAC name of 1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-methylphenyl)sulfonylethoxy]pyrimidin-2-one (CID 88571491) is 1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-methylphenyl)sulfonylethoxy]pyrimidin-2-one.
What is the SMILES notation for 1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-methylphenyl)sulfonylethoxy]pyrimidin-2-one?
The canonical SMILES for 1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-methylphenyl)sulfonylethoxy]pyrimidin-2-one is Cc1ccc(S(=O)(=O)CCOc2ccn([C@@H]3O[C@@H]4COP(=S)(Oc5ccccc5Cl)OC4C3O)c(=O)n2)cc1.
What is the InChIKey of 1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-methylphenyl)sulfonylethoxy]pyrimidin-2-one?
The InChIKey is KMKCIGSZRAZMOE-NNNBXQHUSA-N. The full InChI is InChI=1S/C24H24ClN2O9PS2/c1-15-6-8-16(9-7-15)39(30,31)13-12-32-20-10-11-27(24(29)26-20)23-21(28)22-19(34-23)14-33-37(38,36-22)35-18-5-3-2-4-17(18)25/h2-11,19,21-23,28H,12-14H2,1H3/t19-,21?,22?,23-,37?/m1/s1.
What are the key properties of 1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-methylphenyl)sulfonylethoxy]pyrimidin-2-one?
1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-methylphenyl)sulfonylethoxy]pyrimidin-2-one has a molecular weight of 615.02 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-methylphenyl)sulfonylethoxy]pyrimidin-2-one is sourced from PubChem (CID 88571491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).