N-[[1-[(2R)-5-[[chloro(methyl)phosphoryl]oxymethyl]-3,4-dihydroxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide

C18H22ClF3N3O8P — CID 144981915

IUPACN-[[1-[(2R)-5-[[chloro(methyl)phosphoryl]oxymethyl]-3,4-dihydroxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide
SMILESCC(C)=CCN(Cc1cn([C@@H]2OC(COP(C)(=O)Cl)=C(O)C2O)c(=O)[nH]c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C18H22ClF3N3O8P/c1-9(2)4-5-24(16(29)18(20,21)22)6-10-7-25(17(30)23-14(10)28)15-13(27)12(26)11(33-15)8-32-34(3,19)31/h4,7,13,15,26-27H,5-6,8H2,1-3H3,(H,23,28,30)/t13?,15-,34?/m1/s1
InChIKeyLNDJIZISBKPDSY-MSQHNWGESA-N
MW531.81 g/mol
LogP2.13
Rot. Bonds8

About N-[[1-[(2R)-5-[[chloro(methyl)phosphoryl]oxymethyl]-3,4-dihydroxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide

N-[[1-[(2R)-5-[[chloro(methyl)phosphoryl]oxymethyl]-3,4-dihydroxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide (PubChem CID 144981915) has the molecular formula C18H22ClF3N3O8P and a molecular weight of 531.81 g/mol. Its IUPAC name is N-[[1-[(2R)-5-[[chloro(methyl)phosphoryl]oxymethyl]-3,4-dihydroxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide.

Molecular Properties

Compound NameN-[[1-[(2R)-5-[[chloro(methyl)phosphoryl]oxymethyl]-3,4-dihydroxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide
PubChem CID144981915
Molecular FormulaC18H22ClF3N3O8P
Molecular Weight531.81 g/mol
Exact Mass531.08
IUPAC NameN-[[1-[(2R)-5-[[chloro(methyl)phosphoryl]oxymethyl]-3,4-dihydroxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide
SMILESCC(C)=CCN(Cc1cn([C@@H]2OC(COP(C)(=O)Cl)=C(O)C2O)c(=O)[nH]c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C18H22ClF3N3O8P/c1-9(2)4-5-24(16(29)18(20,21)22)6-10-7-25(17(30)23-14(10)28)15-13(27)12(26)11(33-15)8-32-34(3,19)31/h4,7,13,15,26-27H,5-6,8H2,1-3H3,(H,23,28,30)/t13?,15-,34?/m1/s1
InChIKeyLNDJIZISBKPDSY-MSQHNWGESA-N
XLogP2.13
TPSA151.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.81
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2R)-5-[[chloro(methyl)phosphoryl]oxymethyl]-3,4-dihydroxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide?
The IUPAC name of N-[[1-[(2R)-5-[[chloro(methyl)phosphoryl]oxymethyl]-3,4-dihydroxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide (CID 144981915) is N-[[1-[(2R)-5-[[chloro(methyl)phosphoryl]oxymethyl]-3,4-dihydroxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide.
What is the SMILES notation for N-[[1-[(2R)-5-[[chloro(methyl)phosphoryl]oxymethyl]-3,4-dihydroxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide?
The canonical SMILES for N-[[1-[(2R)-5-[[chloro(methyl)phosphoryl]oxymethyl]-3,4-dihydroxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide is CC(C)=CCN(Cc1cn([C@@H]2OC(COP(C)(=O)Cl)=C(O)C2O)c(=O)[nH]c1=O)C(=O)C(F)(F)F.
What is the InChIKey of N-[[1-[(2R)-5-[[chloro(methyl)phosphoryl]oxymethyl]-3,4-dihydroxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide?
The InChIKey is LNDJIZISBKPDSY-MSQHNWGESA-N. The full InChI is InChI=1S/C18H22ClF3N3O8P/c1-9(2)4-5-24(16(29)18(20,21)22)6-10-7-25(17(30)23-14(10)28)15-13(27)12(26)11(33-15)8-32-34(3,19)31/h4,7,13,15,26-27H,5-6,8H2,1-3H3,(H,23,28,30)/t13?,15-,34?/m1/s1.
What are the key properties of N-[[1-[(2R)-5-[[chloro(methyl)phosphoryl]oxymethyl]-3,4-dihydroxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide?
N-[[1-[(2R)-5-[[chloro(methyl)phosphoryl]oxymethyl]-3,4-dihydroxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide has a molecular weight of 531.81 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2R)-5-[[chloro(methyl)phosphoryl]oxymethyl]-3,4-dihydroxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide is sourced from PubChem (CID 144981915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).