disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate;dihydrate

C9H18N3Na2O16P3 — CID 78291285

IUPACdisodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate;dihydrate
SMILESNc1ccn(C2OC(COP(=O)([O-])OP(=O)([O-])OP(=O)(O)O)C(O)C2O)c(=O)n1.O.O.[Na+].[Na+]
InChIInChI=1S/C9H16N3O14P3.2Na.2H2O/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;;;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18);;;2*1H2/q;2*+1;;/p-2
InChIKeyKNSYTSUGTLJHPS-UHFFFAOYSA-L
MW563.15 g/mol
LogP-11.12
Rot. Bonds8

About disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate;dihydrate

disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate;dihydrate (PubChem CID 78291285) has the molecular formula C9H18N3Na2O16P3 and a molecular weight of 563.15 g/mol. Its IUPAC name is disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate;dihydrate.

Molecular Properties

Compound Namedisodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate;dihydrate
PubChem CID78291285
Molecular FormulaC9H18N3Na2O16P3
Molecular Weight563.15 g/mol
Exact Mass562.97
IUPAC Namedisodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate;dihydrate
SMILESNc1ccn(C2OC(COP(=O)([O-])OP(=O)([O-])OP(=O)(O)O)C(O)C2O)c(=O)n1.O.O.[Na+].[Na+]
InChIInChI=1S/C9H16N3O14P3.2Na.2H2O/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;;;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18);;;2*1H2/q;2*+1;;/p-2
InChIKeyKNSYTSUGTLJHPS-UHFFFAOYSA-L
XLogP-11.12
TPSA339.08 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.15
LogP ≤ 5-11.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 7058166
[[[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 140626585
tripotassium;[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 173398177
disodium;[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;hydrate
CID 18530282
disodium;[2-aminoethoxy(oxido)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 169436958
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (trimethylazaniumyl)methyl phosphate
CID 24867839
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
disodium;[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 46873240
disodium;[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 133124988
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (trimethylazaniumyl) phosphate;hydrate
CID 87794079

Frequently Asked Questions

What is the IUPAC name of disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate;dihydrate?
The IUPAC name of disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate;dihydrate (CID 78291285) is disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate;dihydrate.
What is the SMILES notation for disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate;dihydrate?
The canonical SMILES for disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate;dihydrate is Nc1ccn(C2OC(COP(=O)([O-])OP(=O)([O-])OP(=O)(O)O)C(O)C2O)c(=O)n1.O.O.[Na+].[Na+].
What is the InChIKey of disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate;dihydrate?
The InChIKey is KNSYTSUGTLJHPS-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H16N3O14P3.2Na.2H2O/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;;;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18);;;2*1H2/q;2*+1;;/p-2.
What are the key properties of disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate;dihydrate?
disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate;dihydrate has a molecular weight of 563.15 g/mol, XLogP of -11.12, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate;dihydrate is sourced from PubChem (CID 78291285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).