magnesium;disodium;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[oxido(phosphonooxy)phosphoryl] phosphate;chloride

C10H15ClMgN5Na2O14P3 — CID 174671203

IUPACmagnesium;disodium;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[oxido(phosphonooxy)phosphoryl] phosphate;chloride
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=P([O-])([O-])OP(=O)([O-])OP(=O)(O)O.[Cl-].[Mg+2].[Na+].[Na+]
InChIInChI=1S/C10H13N5O4.ClH.Mg.2Na.H5O10P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;;1-11(2,3)9-13(7,8)10-12(4,5)6/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);1H;;;;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q;;+2;2*+1;/p-4/t4-,6-,7-,10-;;;;;/m1...../s1
InChIKeyQWXSQJMNUUKXLT-AZGWGOJFSA-J
MW627.91 g/mol
LogP-13.94
Rot. Bonds6

About magnesium;disodium;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[oxido(phosphonooxy)phosphoryl] phosphate;chloride

magnesium;disodium;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[oxido(phosphonooxy)phosphoryl] phosphate;chloride (PubChem CID 174671203) has the molecular formula C10H15ClMgN5Na2O14P3 and a molecular weight of 627.91 g/mol. Its IUPAC name is magnesium;disodium;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[oxido(phosphonooxy)phosphoryl] phosphate;chloride.

Molecular Properties

Compound Namemagnesium;disodium;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[oxido(phosphonooxy)phosphoryl] phosphate;chloride
PubChem CID174671203
Molecular FormulaC10H15ClMgN5Na2O14P3
Molecular Weight627.91 g/mol
Exact Mass626.92
IUPAC Namemagnesium;disodium;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[oxido(phosphonooxy)phosphoryl] phosphate;chloride
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=P([O-])([O-])OP(=O)([O-])OP(=O)(O)O.[Cl-].[Mg+2].[Na+].[Na+]
InChIInChI=1S/C10H13N5O4.ClH.Mg.2Na.H5O10P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;;1-11(2,3)9-13(7,8)10-12(4,5)6/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);1H;;;;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q;;+2;2*+1;/p-4/t4-,6-,7-,10-;;;;;/m1...../s1
InChIKeyQWXSQJMNUUKXLT-AZGWGOJFSA-J
XLogP-13.94
TPSA318.85 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.91
LogP ≤ 5-13.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze magnesium;disodium;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[oxido(phosphonooxy)phosphoryl] phosphate;chloride with MolForge

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Related Compounds

tetrasodium;bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);[[hydroxy-[hydroxy(oxido)phosphoryl]oxyphosphoryl]oxy-oxidophosphoryl] phosphate;dodecahydrate
CID 172742277
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
dimagnesium;[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 172874684
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[hydroxy(phosphonooxy)phosphoryl]oxymethyl phosphono hydrogen phosphate
CID 87556683
pentakis(2-aminoethanol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;diphosphono hydrogen phosphate
CID 173051569
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate
CID 23615236
aminophosphonic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67178722
triazanium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;ethanol
CID 159417427
trilithium;[[(4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 171699534
tripotassium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 22807555
magnesium;disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;chloride
CID 157120449
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819

Frequently Asked Questions

What is the IUPAC name of magnesium;disodium;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[oxido(phosphonooxy)phosphoryl] phosphate;chloride?
The IUPAC name of magnesium;disodium;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[oxido(phosphonooxy)phosphoryl] phosphate;chloride (CID 174671203) is magnesium;disodium;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[oxido(phosphonooxy)phosphoryl] phosphate;chloride.
What is the SMILES notation for magnesium;disodium;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[oxido(phosphonooxy)phosphoryl] phosphate;chloride?
The canonical SMILES for magnesium;disodium;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[oxido(phosphonooxy)phosphoryl] phosphate;chloride is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=P([O-])([O-])OP(=O)([O-])OP(=O)(O)O.[Cl-].[Mg+2].[Na+].[Na+].
What is the InChIKey of magnesium;disodium;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[oxido(phosphonooxy)phosphoryl] phosphate;chloride?
The InChIKey is QWXSQJMNUUKXLT-AZGWGOJFSA-J. The full InChI is InChI=1S/C10H13N5O4.ClH.Mg.2Na.H5O10P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;;1-11(2,3)9-13(7,8)10-12(4,5)6/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);1H;;;;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q;;+2;2*+1;/p-4/t4-,6-,7-,10-;;;;;/m1...../s1.
What are the key properties of magnesium;disodium;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[oxido(phosphonooxy)phosphoryl] phosphate;chloride?
magnesium;disodium;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[oxido(phosphonooxy)phosphoryl] phosphate;chloride has a molecular weight of 627.91 g/mol, XLogP of -13.94, 6 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;disodium;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[oxido(phosphonooxy)phosphoryl] phosphate;chloride is sourced from PubChem (CID 174671203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).