tetrasodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido-[oxido(phenoxy)phosphoryl]oxyphosphoryl] phosphate

C15H16N2Na4O18P4 — CID 90488893

IUPACtetrasodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido-[oxido(phenoxy)phosphoryl]oxyphosphoryl] phosphate
SMILESO=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])Oc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C15H20N2O18P4.4Na/c18-11-6-7-17(15(21)16-11)14-13(20)12(19)10(31-14)8-30-36(22,23)33-38(26,27)35-39(28,29)34-37(24,25)32-9-4-2-1-3-5-9;;;;/h1-7,10,12-14,19-20H,8H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,16,18,21);;;;/q;4*+1/p-4/t10-,12-,13-,14-;;;;/m1..../s1
InChIKeyASYFBNZFGLWLNC-YYXHNCPRSA-J
MW728.15 g/mol
LogP-14.81
Rot. Bonds12

About tetrasodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido-[oxido(phenoxy)phosphoryl]oxyphosphoryl] phosphate

tetrasodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido-[oxido(phenoxy)phosphoryl]oxyphosphoryl] phosphate (PubChem CID 90488893) has the molecular formula C15H16N2Na4O18P4 and a molecular weight of 728.15 g/mol. Its IUPAC name is tetrasodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido-[oxido(phenoxy)phosphoryl]oxyphosphoryl] phosphate.

Molecular Properties

Compound Nametetrasodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido-[oxido(phenoxy)phosphoryl]oxyphosphoryl] phosphate
PubChem CID90488893
Molecular FormulaC15H16N2Na4O18P4
Molecular Weight728.15 g/mol
Exact Mass727.89
IUPAC Nametetrasodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido-[oxido(phenoxy)phosphoryl]oxyphosphoryl] phosphate
SMILESO=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])Oc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C15H20N2O18P4.4Na/c18-11-6-7-17(15(21)16-11)14-13(20)12(19)10(31-14)8-30-36(22,23)33-38(26,27)35-39(28,29)34-37(24,25)32-9-4-2-1-3-5-9;;;;/h1-7,10,12-14,19-20H,8H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,16,18,21);;;;/q;4*+1/p-4/t10-,12-,13-,14-;;;;/m1..../s1
InChIKeyASYFBNZFGLWLNC-YYXHNCPRSA-J
XLogP-14.81
TPSA311.22 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.15
LogP ≤ 5-14.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tetrasodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido-[oxido(phenoxy)phosphoryl]oxyphosphoryl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido-[oxido(phenoxy)phosphoryl]oxyphosphoryl] phosphate?
The IUPAC name of tetrasodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido-[oxido(phenoxy)phosphoryl]oxyphosphoryl] phosphate (CID 90488893) is tetrasodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido-[oxido(phenoxy)phosphoryl]oxyphosphoryl] phosphate.
What is the SMILES notation for tetrasodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido-[oxido(phenoxy)phosphoryl]oxyphosphoryl] phosphate?
The canonical SMILES for tetrasodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido-[oxido(phenoxy)phosphoryl]oxyphosphoryl] phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])Oc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido-[oxido(phenoxy)phosphoryl]oxyphosphoryl] phosphate?
The InChIKey is ASYFBNZFGLWLNC-YYXHNCPRSA-J. The full InChI is InChI=1S/C15H20N2O18P4.4Na/c18-11-6-7-17(15(21)16-11)14-13(20)12(19)10(31-14)8-30-36(22,23)33-38(26,27)35-39(28,29)34-37(24,25)32-9-4-2-1-3-5-9;;;;/h1-7,10,12-14,19-20H,8H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,16,18,21);;;;/q;4*+1/p-4/t10-,12-,13-,14-;;;;/m1..../s1.
What are the key properties of tetrasodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido-[oxido(phenoxy)phosphoryl]oxyphosphoryl] phosphate?
tetrasodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido-[oxido(phenoxy)phosphoryl]oxyphosphoryl] phosphate has a molecular weight of 728.15 g/mol, XLogP of -14.81, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido-[oxido(phenoxy)phosphoryl]oxyphosphoryl] phosphate is sourced from PubChem (CID 90488893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).