(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-methylphenyl)methoxy]-2,3-dihydropurin-9-yl]oxolane-3,4-diol

C18H23N5O5 — CID 135440054

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-methylphenyl)methoxy]-2,3-dihydropurin-9-yl]oxolane-3,4-diol
SMILES[H]/N=C1/c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2NCN1OCc1ccc(C)cc1
InChIInChI=1S/C18H23N5O5/c1-10-2-4-11(5-3-10)7-27-23-9-21-17-13(16(23)19)20-8-22(17)18-15(26)14(25)12(6-24)28-18/h2-5,8,12,14-15,18-19,21,24-26H,6-7,9H2,1H3/b19-16-/t12-,14-,15-,18-/m1/s1
InChIKeyKZWWJVFVCMKIDT-RHGNFDTKSA-N
MW389.41 g/mol
LogP-0.05
Rot. Bonds5

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-methylphenyl)methoxy]-2,3-dihydropurin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-methylphenyl)methoxy]-2,3-dihydropurin-9-yl]oxolane-3,4-diol (PubChem CID 135440054) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-methylphenyl)methoxy]-2,3-dihydropurin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-methylphenyl)methoxy]-2,3-dihydropurin-9-yl]oxolane-3,4-diol
PubChem CID135440054
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-methylphenyl)methoxy]-2,3-dihydropurin-9-yl]oxolane-3,4-diol
SMILES[H]/N=C1/c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2NCN1OCc1ccc(C)cc1
InChIInChI=1S/C18H23N5O5/c1-10-2-4-11(5-3-10)7-27-23-9-21-17-13(16(23)19)20-8-22(17)18-15(26)14(25)12(6-24)28-18/h2-5,8,12,14-15,18-19,21,24-26H,6-7,9H2,1H3/b19-16-/t12-,14-,15-,18-/m1/s1
InChIKeyKZWWJVFVCMKIDT-RHGNFDTKSA-N
XLogP-0.05
TPSA136.09 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-methylphenyl)methoxy]-2,3-dihydropurin-9-yl]oxolane-3,4-diol 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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-(3-methylbut-2-enyl)-2,3-dihydropurin-9-yl]oxolane-3,4-diol
CID 136927179
(2R,3R,4S,5R)-2-(1-ethyl-6-imino-2,3-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 135599137
1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one
CID 54267272
2-(hydroxymethyl)-5-(6-piperidin-1-yl-2,3-dihydropurin-9-yl)oxolane-3,4-diol
CID 152978576
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(6-imino-7H-purin-1-yl)oxolane-3,4-diol
CID 135506513
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
(2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol
CID 23616816
(2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 5274365
(2R,3R,4S,5S,6R)-2-(5,6-dimethylbenzimidazol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171384115
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol
CID 91746290
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-[(4-methylphenyl)methyl]triazol-4-yl]purin-9-yl]oxolane-3,4-diol
CID 46913970
(2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-5-imino-8-phenyl-8,9-dihydro-7H-imidazo[2,1-f]purin-3-yl]oxolane-3,4-diol
CID 135976468

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-methylphenyl)methoxy]-2,3-dihydropurin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-methylphenyl)methoxy]-2,3-dihydropurin-9-yl]oxolane-3,4-diol (CID 135440054) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-methylphenyl)methoxy]-2,3-dihydropurin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-methylphenyl)methoxy]-2,3-dihydropurin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-methylphenyl)methoxy]-2,3-dihydropurin-9-yl]oxolane-3,4-diol is [H]/N=C1/c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2NCN1OCc1ccc(C)cc1.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-methylphenyl)methoxy]-2,3-dihydropurin-9-yl]oxolane-3,4-diol?
The InChIKey is KZWWJVFVCMKIDT-RHGNFDTKSA-N. The full InChI is InChI=1S/C18H23N5O5/c1-10-2-4-11(5-3-10)7-27-23-9-21-17-13(16(23)19)20-8-22(17)18-15(26)14(25)12(6-24)28-18/h2-5,8,12,14-15,18-19,21,24-26H,6-7,9H2,1H3/b19-16-/t12-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-methylphenyl)methoxy]-2,3-dihydropurin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-methylphenyl)methoxy]-2,3-dihydropurin-9-yl]oxolane-3,4-diol has a molecular weight of 389.41 g/mol, XLogP of -0.05, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-methylphenyl)methoxy]-2,3-dihydropurin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 135440054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).