sodium bis[(Z)-2-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enyl] phosphate

C18H22N4NaO10P — CID 23681372

IUPACsodium bis[(Z)-2-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enyl] phosphate
SMILESCc1cn(/C=C(/CO)COP(=O)([O-])OC/C(=C\n2cc(C)c(=O)[nH]c2=O)CO)c(=O)[nH]c1=O.[Na+]
InChIInChI=1S/C18H23N4O10P.Na/c1-11-3-21(17(27)19-15(11)25)5-13(7-23)9-31-33(29,30)32-10-14(8-24)6-22-4-12(2)16(26)20-18(22)28;/h3-6,23-24H,7-10H2,1-2H3,(H,29,30)(H,19,25,27)(H,20,26,28);/q;+1/p-1/b13-5-,14-6-;
InChIKeyPFSPAOHLKNGIIX-BYCWBGNYSA-M
MW508.36 g/mol
LogP-5.12
Rot. Bonds10

About sodium bis[(Z)-2-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enyl] phosphate

sodium bis[(Z)-2-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enyl] phosphate (PubChem CID 23681372) has the molecular formula C18H22N4NaO10P and a molecular weight of 508.36 g/mol. Its IUPAC name is sodium bis[(Z)-2-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enyl] phosphate.

Molecular Properties

Compound Namesodium bis[(Z)-2-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enyl] phosphate
PubChem CID23681372
Molecular FormulaC18H22N4NaO10P
Molecular Weight508.36 g/mol
Exact Mass508.10
IUPAC Namesodium bis[(Z)-2-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enyl] phosphate
SMILESCc1cn(/C=C(/CO)COP(=O)([O-])OC/C(=C\n2cc(C)c(=O)[nH]c2=O)CO)c(=O)[nH]c1=O.[Na+]
InChIInChI=1S/C18H23N4O10P.Na/c1-11-3-21(17(27)19-15(11)25)5-13(7-23)9-31-33(29,30)32-10-14(8-24)6-22-4-12(2)16(26)20-18(22)28;/h3-6,23-24H,7-10H2,1-2H3,(H,29,30)(H,19,25,27)(H,20,26,28);/q;+1/p-1/b13-5-,14-6-;
InChIKeyPFSPAOHLKNGIIX-BYCWBGNYSA-M
XLogP-5.12
TPSA208.77 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.36
LogP ≤ 5-5.12
H-Bond Donors ≤ 54
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 sodium bis[(Z)-2-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enyl] phosphate?
The IUPAC name of sodium bis[(Z)-2-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enyl] phosphate (CID 23681372) is sodium bis[(Z)-2-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enyl] phosphate.
What is the SMILES notation for sodium bis[(Z)-2-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enyl] phosphate?
The canonical SMILES for sodium bis[(Z)-2-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enyl] phosphate is Cc1cn(/C=C(/CO)COP(=O)([O-])OC/C(=C\n2cc(C)c(=O)[nH]c2=O)CO)c(=O)[nH]c1=O.[Na+].
What is the InChIKey of sodium bis[(Z)-2-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enyl] phosphate?
The InChIKey is PFSPAOHLKNGIIX-BYCWBGNYSA-M. The full InChI is InChI=1S/C18H23N4O10P.Na/c1-11-3-21(17(27)19-15(11)25)5-13(7-23)9-31-33(29,30)32-10-14(8-24)6-22-4-12(2)16(26)20-18(22)28;/h3-6,23-24H,7-10H2,1-2H3,(H,29,30)(H,19,25,27)(H,20,26,28);/q;+1/p-1/b13-5-,14-6-;.
What are the key properties of sodium bis[(Z)-2-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enyl] phosphate?
sodium bis[(Z)-2-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enyl] phosphate has a molecular weight of 508.36 g/mol, XLogP of -5.12, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium bis[(Z)-2-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enyl] phosphate is sourced from PubChem (CID 23681372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).