benzyl N-[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]carbamate

C18H20N6O3 — CID 101048644

IUPACbenzyl N-[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]carbamate
SMILESNc1ncnc2c1ncn2C[C@@H]1C[C@]1(CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H20N6O3/c19-15-14-16(21-10-20-15)24(11-22-14)7-13-6-18(13,9-25)23-17(26)27-8-12-4-2-1-3-5-12/h1-5,10-11,13,25H,6-9H2,(H,23,26)(H2,19,20,21)/t13-,18+/m0/s1
InChIKeyBLAOKZQFPZEOIF-SCLBCKFNSA-N
MW368.40 g/mol
LogP1.09
Rot. Bonds6

About benzyl N-[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]carbamate

benzyl N-[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]carbamate (PubChem CID 101048644) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is benzyl N-[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]carbamate
PubChem CID101048644
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Namebenzyl N-[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]carbamate
SMILESNc1ncnc2c1ncn2C[C@@H]1C[C@]1(CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H20N6O3/c19-15-14-16(21-10-20-15)24(11-22-14)7-13-6-18(13,9-25)23-17(26)27-8-12-4-2-1-3-5-12/h1-5,10-11,13,25H,6-9H2,(H,23,26)(H2,19,20,21)/t13-,18+/m0/s1
InChIKeyBLAOKZQFPZEOIF-SCLBCKFNSA-N
XLogP1.09
TPSA128.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate
CID 14236877
benzyl (2S)-2-[[[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methanol
CID 167691457
benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11236024
[(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
CID 3011506
9-[[3,3-difluoro-2-(phenylmethoxymethyl)cyclopropen-1-yl]methyl]purin-6-amine
CID 11078416
4-(6-aminopurin-9-yl)but-2-ynyl benzoate
CID 10335357
9-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-6-amine
CID 10042585
9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]purin-6-amine
CID 10389201
benzyl N-[1-[[4-[3-(6-aminopurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 74944776
benzyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate
CID 134490297
[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-bis(phenylmethoxy)cyclopentyl]methanol
CID 10433651
(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166518191

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]carbamate?
The IUPAC name of benzyl N-[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]carbamate (CID 101048644) is benzyl N-[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]carbamate is Nc1ncnc2c1ncn2C[C@@H]1C[C@]1(CO)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]carbamate?
The InChIKey is BLAOKZQFPZEOIF-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H20N6O3/c19-15-14-16(21-10-20-15)24(11-22-14)7-13-6-18(13,9-25)23-17(26)27-8-12-4-2-1-3-5-12/h1-5,10-11,13,25H,6-9H2,(H,23,26)(H2,19,20,21)/t13-,18+/m0/s1.
What are the key properties of benzyl N-[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]carbamate?
benzyl N-[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]carbamate has a molecular weight of 368.40 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]carbamate is sourced from PubChem (CID 101048644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).