disodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[oxido-[(2R,3S,4S,5R)-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]oxyphosphoryl] hydrogen phosphate

C15H24N2Na2O18P2 — CID 73013356

IUPACdisodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[oxido-[(2R,3S,4S,5R)-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]oxyphosphoryl] hydrogen phosphate
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)OP(=O)([O-])OP(=O)([O-])O.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+]
InChIInChI=1S/C9H12N2O6.C6H14O12P2.2Na/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;7-1-3(9)5(10)6(11)4(2-8)17-20(15,16)18-19(12,13)14;;/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);1,3-6,8-11H,2H2,(H,15,16)(H2,12,13,14);;/q;;2*+1/p-2/t4-,6-,7-,8-;3-,4+,5+,6+;;/m10../s1
InChIKeyKWDGQJWFEYTPBN-IBOJMDDDSA-L
MW628.28 g/mol
LogP-13.25
Rot. Bonds11

About disodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[oxido-[(2R,3S,4S,5R)-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]oxyphosphoryl] hydrogen phosphate

disodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[oxido-[(2R,3S,4S,5R)-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]oxyphosphoryl] hydrogen phosphate (PubChem CID 73013356) has the molecular formula C15H24N2Na2O18P2 and a molecular weight of 628.28 g/mol. Its IUPAC name is disodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[oxido-[(2R,3S,4S,5R)-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]oxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Namedisodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[oxido-[(2R,3S,4S,5R)-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]oxyphosphoryl] hydrogen phosphate
PubChem CID73013356
Molecular FormulaC15H24N2Na2O18P2
Molecular Weight628.28 g/mol
Exact Mass628.03
IUPAC Namedisodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[oxido-[(2R,3S,4S,5R)-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]oxyphosphoryl] hydrogen phosphate
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)OP(=O)([O-])OP(=O)([O-])O.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+]
InChIInChI=1S/C9H12N2O6.C6H14O12P2.2Na/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;7-1-3(9)5(10)6(11)4(2-8)17-20(15,16)18-19(12,13)14;;/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);1,3-6,8-11H,2H2,(H,15,16)(H2,12,13,14);;/q;;2*+1/p-2/t4-,6-,7-,8-;3-,4+,5+,6+;;/m10../s1
InChIKeyKWDGQJWFEYTPBN-IBOJMDDDSA-L
XLogP-13.25
TPSA341.72 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.28
LogP ≤ 5-13.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze disodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[oxido-[(2R,3S,4S,5R)-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]oxyphosphoryl] hydrogen phosphate with MolForge

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxypentanal
CID 174406064
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 174741283
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dihydrogen phosphate
CID 166720825
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal
CID 166720826
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphono dihydrogen phosphate;phosphono (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) hydrogen phosphate
CID 175300620
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 23616153
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-6-oxohexanoate
CID 91873333
[(1S,2R,3S,4R)-1-carboxy-4-fluoro-1-hydroxy-5-oxo-2-phosphonatooxypentan-3-yl] phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21126612
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039

Frequently Asked Questions

What is the IUPAC name of disodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[oxido-[(2R,3S,4S,5R)-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]oxyphosphoryl] hydrogen phosphate?
The IUPAC name of disodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[oxido-[(2R,3S,4S,5R)-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]oxyphosphoryl] hydrogen phosphate (CID 73013356) is disodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[oxido-[(2R,3S,4S,5R)-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]oxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for disodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[oxido-[(2R,3S,4S,5R)-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]oxyphosphoryl] hydrogen phosphate?
The canonical SMILES for disodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[oxido-[(2R,3S,4S,5R)-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]oxyphosphoryl] hydrogen phosphate is O=C[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)OP(=O)([O-])OP(=O)([O-])O.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+].
What is the InChIKey of disodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[oxido-[(2R,3S,4S,5R)-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]oxyphosphoryl] hydrogen phosphate?
The InChIKey is KWDGQJWFEYTPBN-IBOJMDDDSA-L. The full InChI is InChI=1S/C9H12N2O6.C6H14O12P2.2Na/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;7-1-3(9)5(10)6(11)4(2-8)17-20(15,16)18-19(12,13)14;;/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);1,3-6,8-11H,2H2,(H,15,16)(H2,12,13,14);;/q;;2*+1/p-2/t4-,6-,7-,8-;3-,4+,5+,6+;;/m10../s1.
What are the key properties of disodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[oxido-[(2R,3S,4S,5R)-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]oxyphosphoryl] hydrogen phosphate?
disodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[oxido-[(2R,3S,4S,5R)-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]oxyphosphoryl] hydrogen phosphate has a molecular weight of 628.28 g/mol, XLogP of -13.25, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[oxido-[(2R,3S,4S,5R)-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]oxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 73013356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).