disodium;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C9H13N2Na2O9P — CID 73449524

IUPACdisodium;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILESO=C1CCN(C2OC(COP(=O)([O-])[O-])C(O)C2O)C(=O)N1.[Na+].[Na+]
InChIInChI=1S/C9H15N2O9P.2Na/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H2,16,17,18);;/q;2*+1/p-2
InChIKeyPPSJGQXWLFCJJR-UHFFFAOYSA-L
MW370.16 g/mol
LogP-9.77
Rot. Bonds4

About disodium;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

disodium;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 73449524) has the molecular formula C9H13N2Na2O9P and a molecular weight of 370.16 g/mol. Its IUPAC name is disodium;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
PubChem CID73449524
Molecular FormulaC9H13N2Na2O9P
Molecular Weight370.16 g/mol
Exact Mass370.02
IUPAC Namedisodium;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILESO=C1CCN(C2OC(COP(=O)([O-])[O-])C(O)C2O)C(=O)N1.[Na+].[Na+]
InChIInChI=1S/C9H15N2O9P.2Na/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H2,16,17,18);;/q;2*+1/p-2
InChIKeyPPSJGQXWLFCJJR-UHFFFAOYSA-L
XLogP-9.77
TPSA171.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.16
LogP ≤ 5-9.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23585887
disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] phosphate
CID 172652832
disodium;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidene-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 156594040
[(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155923696
1-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 171699340
2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 156593852
[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 167995256
[[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 45055464
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 78168949
[3,4-dihydroxy-5-(2,4,6-trioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 1350
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 91827845
disodium;[3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 22263511

Frequently Asked Questions

What is the IUPAC name of disodium;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The IUPAC name of disodium;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 73449524) is disodium;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.
What is the SMILES notation for disodium;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The canonical SMILES for disodium;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is O=C1CCN(C2OC(COP(=O)([O-])[O-])C(O)C2O)C(=O)N1.[Na+].[Na+].
What is the InChIKey of disodium;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The InChIKey is PPSJGQXWLFCJJR-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H15N2O9P.2Na/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H2,16,17,18);;/q;2*+1/p-2.
What are the key properties of disodium;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
disodium;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 370.16 g/mol, XLogP of -9.77, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 73449524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).