[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid

C16H24N5O20P3 — CID 87912639

IUPAC[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H16N5O13P3.C6H8O7/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t4-,6-,7-,10-;/m1./s1
InChIKeyPCCGIDWCDYOXDK-MCDZGGTQSA-N
MW699.30 g/mol
LogP-2.88
Rot. Bonds13

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 87912639) has the molecular formula C16H24N5O20P3 and a molecular weight of 699.30 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID87912639
Molecular FormulaC16H24N5O20P3
Molecular Weight699.30 g/mol
Exact Mass699.02
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H16N5O13P3.C6H8O7/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t4-,6-,7-,10-;/m1./s1
InChIKeyPCCGIDWCDYOXDK-MCDZGGTQSA-N
XLogP-2.88
TPSA411.26 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.30
LogP ≤ 5-2.88
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
ATP (magnesium)
CID 171714189
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300
magnesium;[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096696
ADP monopotassium
CID 86670883
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2,2-dichloroacetic acid
CID 174807157
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;dioxovanadium
CID 25199738
CID 172640163
CID 172640163
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;1,2-dichloroethane
CID 86670882

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 87912639) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is PCCGIDWCDYOXDK-MCDZGGTQSA-N. The full InChI is InChI=1S/C10H16N5O13P3.C6H8O7/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t4-,6-,7-,10-;/m1./s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid?
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 699.30 g/mol, XLogP of -2.88, 13 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87912639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).