[(E)-2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]ethenyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

C12H18N5O12P3 — CID 25150993

IUPAC[(E)-2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]ethenyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/P(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](CO)[C@H]1O
InChIInChI=1S/C12H18N5O12P3/c13-10-8-11(15-4-14-10)17(5-16-8)12-9(19)6(3-18)7(27-12)1-2-30(20,21)28-32(25,26)29-31(22,23)24/h1-2,4-7,9,12,18-19H,3H2,(H,20,21)(H,25,26)(H2,13,14,15)(H2,22,23,24)/b2-1+/t6-,7-,9-,12-/m1/s1
InChIKeyVXJTYHZWAZBTFM-ZQFJLETISA-N
MW517.22 g/mol
LogP-0.80
Rot. Bonds8

About [(E)-2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]ethenyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

[(E)-2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]ethenyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (PubChem CID 25150993) has the molecular formula C12H18N5O12P3 and a molecular weight of 517.22 g/mol. Its IUPAC name is [(E)-2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]ethenyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name[(E)-2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]ethenyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
PubChem CID25150993
Molecular FormulaC12H18N5O12P3
Molecular Weight517.22 g/mol
Exact Mass517.02
IUPAC Name[(E)-2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]ethenyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/P(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](CO)[C@H]1O
InChIInChI=1S/C12H18N5O12P3/c13-10-8-11(15-4-14-10)17(5-16-8)12-9(19)6(3-18)7(27-12)1-2-30(20,21)28-32(25,26)29-31(22,23)24/h1-2,4-7,9,12,18-19H,3H2,(H,20,21)(H,25,26)(H2,13,14,15)(H2,22,23,24)/b2-1+/t6-,7-,9-,12-/m1/s1
InChIKeyVXJTYHZWAZBTFM-ZQFJLETISA-N
XLogP-0.80
TPSA269.90 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500517.22
LogP ≤ 5-0.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

(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,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol;hydrofluoride
CID 157076906
2-[(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 90838874
[[(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
ADP monopotassium
CID 86670883
[[(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
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;pentakis(2-(dimethylamino)ethanol);diphosphono hydrogen phosphate
CID 173051144
[(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 46936958

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]ethenyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The IUPAC name of [(E)-2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]ethenyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (CID 25150993) is [(E)-2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]ethenyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.
What is the SMILES notation for [(E)-2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]ethenyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The canonical SMILES for [(E)-2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]ethenyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/P(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](CO)[C@H]1O.
What is the InChIKey of [(E)-2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]ethenyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The InChIKey is VXJTYHZWAZBTFM-ZQFJLETISA-N. The full InChI is InChI=1S/C12H18N5O12P3/c13-10-8-11(15-4-14-10)17(5-16-8)12-9(19)6(3-18)7(27-12)1-2-30(20,21)28-32(25,26)29-31(22,23)24/h1-2,4-7,9,12,18-19H,3H2,(H,20,21)(H,25,26)(H2,13,14,15)(H2,22,23,24)/b2-1+/t6-,7-,9-,12-/m1/s1.
What are the key properties of [(E)-2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]ethenyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
[(E)-2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]ethenyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid has a molecular weight of 517.22 g/mol, XLogP of -0.80, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]ethenyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 25150993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).