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

C20H52N10Na4O33P4 — CID 172742277

IUPACtetrasodium;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
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O.O.O.O.O.O.O.O.O.O.O.O.O=P([O-])([O-])OP(=O)([O-])OP(=O)(O)OP(=O)([O-])O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C10H13N5O4.4Na.H6O13P4.12H2O/c2*11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;;1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6;;;;;;;;;;;;/h2*2-4,6-7,10,16-18H,1H2,(H2,11,12,13);;;;;(H,7,8)(H,9,10)(H2,1,2,3)(H2,4,5,6);12*1H2/q;;4*+1;;;;;;;;;;;;;/p-4/t2*4-,6-,7-,10-;;;;;;;;;;;;;;;;;/m11................./s1
InChIKeyJGKWXVKTARWVHA-MTFWPKJOSA-J
MW1176.53 g/mol
LogP-28.95
Rot. Bonds10

About 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

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 (PubChem CID 172742277) has the molecular formula C20H52N10Na4O33P4 and a molecular weight of 1176.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametetrasodium;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
PubChem CID172742277
Molecular FormulaC20H52N10Na4O33P4
Molecular Weight1176.53 g/mol
Exact Mass1176.12
IUPAC Nametetrasodium;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
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O.O.O.O.O.O.O.O.O.O.O.O.O=P([O-])([O-])OP(=O)([O-])OP(=O)(O)OP(=O)([O-])O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C10H13N5O4.4Na.H6O13P4.12H2O/c2*11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;;1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6;;;;;;;;;;;;/h2*2-4,6-7,10,16-18H,1H2,(H2,11,12,13);;;;;(H,7,8)(H,9,10)(H2,1,2,3)(H2,4,5,6);12*1H2/q;;4*+1;;;;;;;;;;;;;/p-4/t2*4-,6-,7-,10-;;;;;;;;;;;;;;;;;/m11................./s1
InChIKeyJGKWXVKTARWVHA-MTFWPKJOSA-J
XLogP-28.95
TPSA885.75 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001176.53
LogP ≤ 5-28.95
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

magnesium;disodium;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[oxido(phosphonooxy)phosphoryl] phosphate;chloride
CID 174671203
disodium;[[[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 136590534
CID 169408575
CID 169408575
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate
CID 23615236
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
disodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;dihydrate
CID 56777368
disodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;hydrate
CID 91658900
aminophosphonic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67178722
potassium [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 23696311
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
trilithium;[[(4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 171699534

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O.O.O.O.O.O.O.O.O.O.O.O.O=P([O-])([O-])OP(=O)([O-])OP(=O)(O)OP(=O)([O-])O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is JGKWXVKTARWVHA-MTFWPKJOSA-J. The full InChI is InChI=1S/2C10H13N5O4.4Na.H6O13P4.12H2O/c2*11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;;1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6;;;;;;;;;;;;/h2*2-4,6-7,10,16-18H,1H2,(H2,11,12,13);;;;;(H,7,8)(H,9,10)(H2,1,2,3)(H2,4,5,6);12*1H2/q;;4*+1;;;;;;;;;;;;;/p-4/t2*4-,6-,7-,10-;;;;;;;;;;;;;;;;;/m11................./s1.
What are the key properties of 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?
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 has a molecular weight of 1176.53 g/mol, XLogP of -28.95, 10 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172742277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).