5-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

C18H18N6O5 — CID 175096849

IUPAC5-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1nc(/C=C/c1ccc([N+](=O)[O-])cc1)n2C1CC(O)C(CO)O1
InChIInChI=1S/C18H18N6O5/c19-17-16-18(21-9-20-17)23(15-7-12(26)13(8-25)29-15)14(22-16)6-3-10-1-4-11(5-2-10)24(27)28/h1-6,9,12-13,15,25-26H,7-8H2,(H2,19,20,21)/b6-3+
InChIKeyKIIJYAXJEDIZHJ-ZZXKWVIFSA-N
MW398.38 g/mol
LogP1.13
Rot. Bonds5

About 5-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

5-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 175096849) has the molecular formula C18H18N6O5 and a molecular weight of 398.38 g/mol. Its IUPAC name is 5-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name5-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID175096849
Molecular FormulaC18H18N6O5
Molecular Weight398.38 g/mol
Exact Mass398.13
IUPAC Name5-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1nc(/C=C/c1ccc([N+](=O)[O-])cc1)n2C1CC(O)C(CO)O1
InChIInChI=1S/C18H18N6O5/c19-17-16-18(21-9-20-17)23(15-7-12(26)13(8-25)29-15)14(22-16)6-3-10-1-4-11(5-2-10)24(27)28/h1-6,9,12-13,15,25-26H,7-8H2,(H2,19,20,21)/b6-3+
InChIKeyKIIJYAXJEDIZHJ-ZZXKWVIFSA-N
XLogP1.13
TPSA162.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol 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,4S,5R)-2-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 73054661
(2R,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 42531062
2-[6-amino-8-(2-phenylethenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 74033344
(2R,5R)-5-(6-amino-8-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 163296362
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone
CID 139184636
(2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102178265
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 54493531
(2R,3S,5R)-5-[6-amino-8-(2-trimethylsilylethylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 10833864
(2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 512596
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421

Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of 5-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 175096849) is 5-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for 5-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for 5-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is Nc1ncnc2c1nc(/C=C/c1ccc([N+](=O)[O-])cc1)n2C1CC(O)C(CO)O1.
What is the InChIKey of 5-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is KIIJYAXJEDIZHJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H18N6O5/c19-17-16-18(21-9-20-17)23(15-7-12(26)13(8-25)29-15)14(22-16)6-3-10-1-4-11(5-2-10)24(27)28/h1-6,9,12-13,15,25-26H,7-8H2,(H2,19,20,21)/b6-3+.
What are the key properties of 5-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
5-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 398.38 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 175096849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).