2-diethoxyphosphoryl-N-[4-(4-fluorophenyl)-6-propan-2-yl-5-[(E,3S,5R)-3,5,7,7-tetrahydroxyhept-1-enyl]pyrimidin-2-yl]-N-methylethanesulfonamide

C27H41FN3O9PS — CID 89186837

IUPAC2-diethoxyphosphoryl-N-[4-(4-fluorophenyl)-6-propan-2-yl-5-[(E,3S,5R)-3,5,7,7-tetrahydroxyhept-1-enyl]pyrimidin-2-yl]-N-methylethanesulfonamide
SMILESCCOP(=O)(CCS(=O)(=O)N(C)c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(O)O)c(C(C)C)n1)OCC
InChIInChI=1S/C27H41FN3O9PS/c1-6-39-41(36,40-7-2)14-15-42(37,38)31(5)27-29-25(18(3)4)23(13-12-21(32)16-22(33)17-24(34)35)26(30-27)19-8-10-20(28)11-9-19/h8-13,18,21-22,24,32-35H,6-7,14-17H2,1-5H3/b13-12+/t21-,22-/m1/s1
InChIKeyBPRRUGTYJXGPOU-ITWZMISCSA-N
MW633.68 g/mol
LogP3.26
Rot. Bonds17

About 2-diethoxyphosphoryl-N-[4-(4-fluorophenyl)-6-propan-2-yl-5-[(E,3S,5R)-3,5,7,7-tetrahydroxyhept-1-enyl]pyrimidin-2-yl]-N-methylethanesulfonamide

2-diethoxyphosphoryl-N-[4-(4-fluorophenyl)-6-propan-2-yl-5-[(E,3S,5R)-3,5,7,7-tetrahydroxyhept-1-enyl]pyrimidin-2-yl]-N-methylethanesulfonamide (PubChem CID 89186837) has the molecular formula C27H41FN3O9PS and a molecular weight of 633.68 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-N-[4-(4-fluorophenyl)-6-propan-2-yl-5-[(E,3S,5R)-3,5,7,7-tetrahydroxyhept-1-enyl]pyrimidin-2-yl]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-diethoxyphosphoryl-N-[4-(4-fluorophenyl)-6-propan-2-yl-5-[(E,3S,5R)-3,5,7,7-tetrahydroxyhept-1-enyl]pyrimidin-2-yl]-N-methylethanesulfonamide
PubChem CID89186837
Molecular FormulaC27H41FN3O9PS
Molecular Weight633.68 g/mol
Exact Mass633.23
IUPAC Name2-diethoxyphosphoryl-N-[4-(4-fluorophenyl)-6-propan-2-yl-5-[(E,3S,5R)-3,5,7,7-tetrahydroxyhept-1-enyl]pyrimidin-2-yl]-N-methylethanesulfonamide
SMILESCCOP(=O)(CCS(=O)(=O)N(C)c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(O)O)c(C(C)C)n1)OCC
InChIInChI=1S/C27H41FN3O9PS/c1-6-39-41(36,40-7-2)14-15-42(37,38)31(5)27-29-25(18(3)4)23(13-12-21(32)16-22(33)17-24(34)35)26(30-27)19-8-10-20(28)11-9-19/h8-13,18,21-22,24,32-35H,6-7,14-17H2,1-5H3/b13-12+/t21-,22-/m1/s1
InChIKeyBPRRUGTYJXGPOU-ITWZMISCSA-N
XLogP3.26
TPSA179.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.68
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-N-[4-(4-fluorophenyl)-6-propan-2-yl-5-[(E,3S,5R)-3,5,7,7-tetrahydroxyhept-1-enyl]pyrimidin-2-yl]-N-methylethanesulfonamide?
The IUPAC name of 2-diethoxyphosphoryl-N-[4-(4-fluorophenyl)-6-propan-2-yl-5-[(E,3S,5R)-3,5,7,7-tetrahydroxyhept-1-enyl]pyrimidin-2-yl]-N-methylethanesulfonamide (CID 89186837) is 2-diethoxyphosphoryl-N-[4-(4-fluorophenyl)-6-propan-2-yl-5-[(E,3S,5R)-3,5,7,7-tetrahydroxyhept-1-enyl]pyrimidin-2-yl]-N-methylethanesulfonamide.
What is the SMILES notation for 2-diethoxyphosphoryl-N-[4-(4-fluorophenyl)-6-propan-2-yl-5-[(E,3S,5R)-3,5,7,7-tetrahydroxyhept-1-enyl]pyrimidin-2-yl]-N-methylethanesulfonamide?
The canonical SMILES for 2-diethoxyphosphoryl-N-[4-(4-fluorophenyl)-6-propan-2-yl-5-[(E,3S,5R)-3,5,7,7-tetrahydroxyhept-1-enyl]pyrimidin-2-yl]-N-methylethanesulfonamide is CCOP(=O)(CCS(=O)(=O)N(C)c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(O)O)c(C(C)C)n1)OCC.
What is the InChIKey of 2-diethoxyphosphoryl-N-[4-(4-fluorophenyl)-6-propan-2-yl-5-[(E,3S,5R)-3,5,7,7-tetrahydroxyhept-1-enyl]pyrimidin-2-yl]-N-methylethanesulfonamide?
The InChIKey is BPRRUGTYJXGPOU-ITWZMISCSA-N. The full InChI is InChI=1S/C27H41FN3O9PS/c1-6-39-41(36,40-7-2)14-15-42(37,38)31(5)27-29-25(18(3)4)23(13-12-21(32)16-22(33)17-24(34)35)26(30-27)19-8-10-20(28)11-9-19/h8-13,18,21-22,24,32-35H,6-7,14-17H2,1-5H3/b13-12+/t21-,22-/m1/s1.
What are the key properties of 2-diethoxyphosphoryl-N-[4-(4-fluorophenyl)-6-propan-2-yl-5-[(E,3S,5R)-3,5,7,7-tetrahydroxyhept-1-enyl]pyrimidin-2-yl]-N-methylethanesulfonamide?
2-diethoxyphosphoryl-N-[4-(4-fluorophenyl)-6-propan-2-yl-5-[(E,3S,5R)-3,5,7,7-tetrahydroxyhept-1-enyl]pyrimidin-2-yl]-N-methylethanesulfonamide has a molecular weight of 633.68 g/mol, XLogP of 3.26, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-N-[4-(4-fluorophenyl)-6-propan-2-yl-5-[(E,3S,5R)-3,5,7,7-tetrahydroxyhept-1-enyl]pyrimidin-2-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 89186837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).