[5-[3-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphanyl hydrogen phosphite;ethane

About [5-[3-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphanyl hydrogen phosphite;ethane

[5-[3-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphanyl hydrogen phosphite;ethane (PubChem CID 142312441) has the molecular formula C23H28ClN3O10P2 and a molecular weight of 603.89 g/mol. Its IUPAC name is [5-[3-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphanyl hydrogen phosphite;ethane.

Molecular Properties

Compound Name	[5-[3-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphanyl hydrogen phosphite;ethane
PubChem CID	142312441
Molecular Formula	C23H28ClN3O10P2
Molecular Weight	603.89 g/mol
Exact Mass	603.09
IUPAC Name	[5-[3-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphanyl hydrogen phosphite;ethane
SMILES	CC.O=c1ccn(C2OC(COP(O)OP(O)O)C(O)C2O)c(=O)n1Cc1cc(-c2ccc(Cl)cc2)ccn1
InChI	InChI=1S/C21H22ClN3O10P2.C2H6/c22-14-3-1-12(2-4-14)13-5-7-23-15(9-13)10-25-17(26)6-8-24(21(25)29)20-19(28)18(27)16(34-20)11-33-37(32)35-36(30)31;1-2/h1-9,16,18-20,27-28,30-32H,10-11H2;1-2H3
InChIKey	FISJTPMVBRLUDR-UHFFFAOYSA-N
XLogP	1.88
TPSA	185.73 Å²
H-Bond Donors	5
H-Bond Acceptors	13
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.89
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [5-[3-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphanyl hydrogen phosphite;ethane?

The IUPAC name of [5-[3-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphanyl hydrogen phosphite;ethane (CID 142312441) is [5-[3-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphanyl hydrogen phosphite;ethane.

What is the SMILES notation for [5-[3-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphanyl hydrogen phosphite;ethane?

The canonical SMILES for [5-[3-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphanyl hydrogen phosphite;ethane is CC.O=c1ccn(C2OC(COP(O)OP(O)O)C(O)C2O)c(=O)n1Cc1cc(-c2ccc(Cl)cc2)ccn1.

What is the InChIKey of [5-[3-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphanyl hydrogen phosphite;ethane?

The InChIKey is FISJTPMVBRLUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O10P2.C2H6/c22-14-3-1-12(2-4-14)13-5-7-23-15(9-13)10-25-17(26)6-8-24(21(25)29)20-19(28)18(27)16(34-20)11-33-37(32)35-36(30)31;1-2/h1-9,16,18-20,27-28,30-32H,10-11H2;1-2H3.

What are the key properties of [5-[3-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphanyl hydrogen phosphite;ethane?

[5-[3-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphanyl hydrogen phosphite;ethane has a molecular weight of 603.89 g/mol, XLogP of 1.88, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphanyl hydrogen phosphite;ethane is sourced from PubChem (CID 142312441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).