disodium;[[[3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

C9H14N3Na2O14P3 — CID 131674894

IUPACdisodium;[[[3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILES[H]/N=c1\ccn(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)C(O)C2O)c([O-])n1.[Na+].[Na+]
InChIInChI=1S/C9H16N3O14P3.2Na/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);;/q;2*+1/p-2
InChIKeyNFQMDTRPCFJJND-UHFFFAOYSA-L
MW527.12 g/mol
LogP-9.23
Rot. Bonds8

About disodium;[[[3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

disodium;[[[3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 131674894) has the molecular formula C9H14N3Na2O14P3 and a molecular weight of 527.12 g/mol. Its IUPAC name is disodium;[[[3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Namedisodium;[[[3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
PubChem CID131674894
Molecular FormulaC9H14N3Na2O14P3
Molecular Weight527.12 g/mol
Exact Mass526.95
IUPAC Namedisodium;[[[3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILES[H]/N=c1\ccn(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)C(O)C2O)c([O-])n1.[Na+].[Na+]
InChIInChI=1S/C9H16N3O14P3.2Na/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);;/q;2*+1/p-2
InChIKeyNFQMDTRPCFJJND-UHFFFAOYSA-L
XLogP-9.23
TPSA277.07 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500527.12
LogP ≤ 5-9.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

potassium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-olate
CID 176507774
disodium;[[[3,4-dihydroxy-5-(4-oxido-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 175687181
disodium;[[(2R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 170844152
dipotassium;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 170847412
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
disodium;[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;hydrate
CID 18530282
lithium [[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 162338376
sodium [[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl-trimethylazanium
CID 126456759
[[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699329
[[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174935633
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl](2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172874092

Frequently Asked Questions

What is the IUPAC name of disodium;[[[3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The IUPAC name of disodium;[[[3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (CID 131674894) is disodium;[[[3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for disodium;[[[3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The canonical SMILES for disodium;[[[3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is [H]/N=c1\ccn(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)C(O)C2O)c([O-])n1.[Na+].[Na+].
What is the InChIKey of disodium;[[[3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The InChIKey is NFQMDTRPCFJJND-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H16N3O14P3.2Na/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);;/q;2*+1/p-2.
What are the key properties of disodium;[[[3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
disodium;[[[3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 527.12 g/mol, XLogP of -9.23, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[[[3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 131674894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).