[5-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C12H18N5O13P3 — CID 87894115

IUPAC[5-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2C12CC(O)C(O)C1(COOP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2
InChIInChI=1S/C12H18N5O13P3/c13-9-7-10(15-4-14-9)17(5-16-7)12-1-6(18)8(19)11(12,2-12)3-27-28-32(23,24)30-33(25,26)29-31(20,21)22/h4-6,8,18-19H,1-3H2,(H,23,24)(H,25,26)(H2,13,14,15)(H2,20,21,22)
InChIKeyYBNXKDJFBPNQEU-UHFFFAOYSA-N
MW533.22 g/mol
LogP-1.11
Rot. Bonds9

About [5-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[5-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 87894115) has the molecular formula C12H18N5O13P3 and a molecular weight of 533.22 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[5-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID87894115
Molecular FormulaC12H18N5O13P3
Molecular Weight533.22 g/mol
Exact Mass533.01
IUPAC Name[5-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2C12CC(O)C(O)C1(COOP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2
InChIInChI=1S/C12H18N5O13P3/c13-9-7-10(15-4-14-9)17(5-16-7)12-1-6(18)8(19)11(12,2-12)3-27-28-32(23,24)30-33(25,26)29-31(20,21)22/h4-6,8,18-19H,1-3H2,(H,23,24)(H,25,26)(H2,13,14,15)(H2,20,21,22)
InChIKeyYBNXKDJFBPNQEU-UHFFFAOYSA-N
XLogP-1.11
TPSA279.13 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500533.22
LogP ≤ 5-1.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 58414275
[[(1S,2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167655789
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 86575650
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 175974055
[(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-(3-methylbut-3-enyl)oxolane-3,4-diol;diphosphono hydrogen phosphate
CID 174874829
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 87504201
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
sodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride
CID 173307525
[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90244142
[[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 166711791
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [5-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 87894115) is [5-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [5-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [5-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is Nc1ncnc2c1ncn2C12CC(O)C(O)C1(COOP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2.
What is the InChIKey of [5-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is YBNXKDJFBPNQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N5O13P3/c13-9-7-10(15-4-14-9)17(5-16-7)12-1-6(18)8(19)11(12,2-12)3-27-28-32(23,24)30-33(25,26)29-31(20,21)22/h4-6,8,18-19H,1-3H2,(H,23,24)(H,25,26)(H2,13,14,15)(H2,20,21,22).
What are the key properties of [5-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[5-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 533.22 g/mol, XLogP of -1.11, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 87894115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).