2-(azidomethyl)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

C18H18N8O4 — CID 101090046

IUPAC2-(azidomethyl)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILES[N-]=[N+]=NCc1ccccc1C(=O)Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C18H18N8O4/c19-25-23-6-10-3-1-2-4-11(10)18(29)24-16-15-17(21-8-20-16)26(9-22-15)14-5-12(28)13(7-27)30-14/h1-4,8-9,12-14,27-28H,5-7H2,(H,20,21,24,29)/t12-,13+,14+/m0/s1
InChIKeyUEBDCGGMXPBMRB-BFHYXJOUSA-N
MW410.39 g/mol
LogP1.53
Rot. Bonds6

About 2-(azidomethyl)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

2-(azidomethyl)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 101090046) has the molecular formula C18H18N8O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-(azidomethyl)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound Name2-(azidomethyl)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID101090046
Molecular FormulaC18H18N8O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Name2-(azidomethyl)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILES[N-]=[N+]=NCc1ccccc1C(=O)Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C18H18N8O4/c19-25-23-6-10-3-1-2-4-11(10)18(29)24-16-15-17(21-8-20-16)26(9-22-15)14-5-12(28)13(7-27)30-14/h1-4,8-9,12-14,27-28H,5-7H2,(H,20,21,24,29)/t12-,13+,14+/m0/s1
InChIKeyUEBDCGGMXPBMRB-BFHYXJOUSA-N
XLogP1.53
TPSA171.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pyridine-2-carboxamide
CID 78064189
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 78064206
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]urea
CID 121217181
phenyl N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 90685689
N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 90477184
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea
CID 78070678
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol
CID 101260381
(4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid
CID 172700526
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide
CID 10592753
[4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]cyclohexyl] dihydrogen phosphate
CID 101467468
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of 2-(azidomethyl)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 101090046) is 2-(azidomethyl)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for 2-(azidomethyl)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for 2-(azidomethyl)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is [N-]=[N+]=NCc1ccccc1C(=O)Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of 2-(azidomethyl)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is UEBDCGGMXPBMRB-BFHYXJOUSA-N. The full InChI is InChI=1S/C18H18N8O4/c19-25-23-6-10-3-1-2-4-11(10)18(29)24-16-15-17(21-8-20-16)26(9-22-15)14-5-12(28)13(7-27)30-14/h1-4,8-9,12-14,27-28H,5-7H2,(H,20,21,24,29)/t12-,13+,14+/m0/s1.
What are the key properties of 2-(azidomethyl)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
2-(azidomethyl)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 410.39 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 101090046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).