[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H18N5O14P3 — CID 175974055

IUPAC[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCO[C@@]1(n2cnc3c(N)ncnc32)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H18N5O14P3/c1-26-11(16-4-15-6-9(12)13-3-14-10(6)16)8(18)7(17)5(28-11)2-27-32(22,23)30-33(24,25)29-31(19,20)21/h3-5,7-8,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyFOIAZYBCAVDHGU-IOSLPCCCSA-N
MW537.21 g/mol
LogP-1.87
Rot. Bonds9

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 175974055) has the molecular formula C11H18N5O14P3 and a molecular weight of 537.21 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID175974055
Molecular FormulaC11H18N5O14P3
Molecular Weight537.21 g/mol
Exact Mass537.01
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCO[C@@]1(n2cnc3c(N)ncnc32)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H18N5O14P3/c1-26-11(16-4-15-6-9(12)13-3-14-10(6)16)8(18)7(17)5(28-11)2-27-32(22,23)30-33(24,25)29-31(19,20)21/h3-5,7-8,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyFOIAZYBCAVDHGU-IOSLPCCCSA-N
XLogP-1.87
TPSA288.36 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500537.21
LogP ≤ 5-1.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-5-methyl-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 87114245
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
[[(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,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,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
[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 67536616
[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 129216990
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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 175974055) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CO[C@@]1(n2cnc3c(N)ncnc32)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is FOIAZYBCAVDHGU-IOSLPCCCSA-N. The full InChI is InChI=1S/C11H18N5O14P3/c1-26-11(16-4-15-6-9(12)13-3-14-10(6)16)8(18)7(17)5(28-11)2-27-32(22,23)30-33(24,25)29-31(19,20)21/h3-5,7-8,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 537.21 g/mol, XLogP of -1.87, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 175974055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).