[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate

C18H19N7O4 — CID 10572883

IUPAC[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](OC(=O)N/N=C/c2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C18H19N7O4/c19-16-15-17(21-9-20-16)25(10-22-15)14-6-12(13(8-26)28-14)29-18(27)24-23-7-11-4-2-1-3-5-11/h1-5,7,9-10,12-14,26H,6,8H2,(H,24,27)(H2,19,20,21)/b23-7+/t12-,13+,14+/m0/s1
InChIKeyCWTVELQDGYQUNA-MGBUPKDBSA-N
MW397.40 g/mol
LogP0.82
Rot. Bonds5

About [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate (PubChem CID 10572883) has the molecular formula C18H19N7O4 and a molecular weight of 397.40 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate
PubChem CID10572883
Molecular FormulaC18H19N7O4
Molecular Weight397.40 g/mol
Exact Mass397.15
IUPAC Name[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](OC(=O)N/N=C/c2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C18H19N7O4/c19-16-15-17(21-9-20-16)25(10-22-15)14-6-12(13(8-26)28-14)29-18(27)24-23-7-11-4-2-1-3-5-11/h1-5,7,9-10,12-14,26H,6,8H2,(H,24,27)(H2,19,20,21)/b23-7+/t12-,13+,14+/m0/s1
InChIKeyCWTVELQDGYQUNA-MGBUPKDBSA-N
XLogP0.82
TPSA149.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate 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,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol
CID 3011908
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[(E)-benzylideneamino]carbamate
CID 10527663
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonamidous acid
CID 22875104
[(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate
CID 58403785
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
(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
[5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol
CID 85146722
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
(2R,3S,5R)-5-[6-amino-2-(benzylideneamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 131845601

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate?
The IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate (CID 10572883) is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate?
The canonical SMILES for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate is Nc1ncnc2c1ncn2[C@H]1C[C@H](OC(=O)N/N=C/c2ccccc2)[C@@H](CO)O1.
What is the InChIKey of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate?
The InChIKey is CWTVELQDGYQUNA-MGBUPKDBSA-N. The full InChI is InChI=1S/C18H19N7O4/c19-16-15-17(21-9-20-16)25(10-22-15)14-6-12(13(8-26)28-14)29-18(27)24-23-7-11-4-2-1-3-5-11/h1-5,7,9-10,12-14,26H,6,8H2,(H,24,27)(H2,19,20,21)/b23-7+/t12-,13+,14+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate?
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate has a molecular weight of 397.40 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate is sourced from PubChem (CID 10572883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).