methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate

C22H27N7O5 — CID 123938969

IUPACmethyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate
SMILESCOC(=O)N(CC#Cc1nc(N)c2ncn(C3OC(C(=O)NC4CC4)CC3O)c2n1)CC1CC1
InChIInChI=1S/C22H27N7O5/c1-33-22(32)28(10-12-4-5-12)8-2-3-16-26-18(23)17-19(27-16)29(11-24-17)21-14(30)9-15(34-21)20(31)25-13-6-7-13/h11-15,21,30H,4-10H2,1H3,(H,25,31)(H2,23,26,27)
InChIKeyGXHBJNVVXGZLOW-UHFFFAOYSA-N
MW469.50 g/mol
LogP0.17
Rot. Bonds6

About methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate

methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate (PubChem CID 123938969) has the molecular formula C22H27N7O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate.

Molecular Properties

Compound Namemethyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate
PubChem CID123938969
Molecular FormulaC22H27N7O5
Molecular Weight469.50 g/mol
Exact Mass469.21
IUPAC Namemethyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate
SMILESCOC(=O)N(CC#Cc1nc(N)c2ncn(C3OC(C(=O)NC4CC4)CC3O)c2n1)CC1CC1
InChIInChI=1S/C22H27N7O5/c1-33-22(32)28(10-12-4-5-12)8-2-3-16-26-18(23)17-19(27-16)29(11-24-17)21-14(30)9-15(34-21)20(31)25-13-6-7-13/h11-15,21,30H,4-10H2,1H3,(H,25,31)(H2,23,26,27)
InChIKeyGXHBJNVVXGZLOW-UHFFFAOYSA-N
XLogP0.17
TPSA157.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate
CID 75311789
methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-benzylcarbamate
CID 75311787
methyl N-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(3-ethoxypropyl)carbamate
CID 58092525
5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide
CID 142971079
N-[3-[6-amino-9-[(5S)-3-hydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-3-carboxamide
CID 144566273
(2S,4S,5R)-5-[6-amino-2-[3-[cyclopentyl(methylcarbamoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58092515
methyl N-[3-[6-amino-9-[5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylcarbamate
CID 75311735
(2S,3S,4R,5R)-5-[6-amino-2-[3-(3,4,5-trimethoxyphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 177498705
(2S,3S,4R,5R)-5-[6-amino-2-[3-(2-methylphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 177442434
(1-methylpyrrolidin-3-yl)methyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 42642061
(2S,4S,5R)-5-[6-amino-2-[3-[methyl(4-phenylmethoxybutanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 159136302
methyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate
CID 6456013

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate?
The IUPAC name of methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate (CID 123938969) is methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate.
What is the SMILES notation for methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate?
The canonical SMILES for methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate is COC(=O)N(CC#Cc1nc(N)c2ncn(C3OC(C(=O)NC4CC4)CC3O)c2n1)CC1CC1.
What is the InChIKey of methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate?
The InChIKey is GXHBJNVVXGZLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O5/c1-33-22(32)28(10-12-4-5-12)8-2-3-16-26-18(23)17-19(27-16)29(11-24-17)21-14(30)9-15(34-21)20(31)25-13-6-7-13/h11-15,21,30H,4-10H2,1H3,(H,25,31)(H2,23,26,27).
What are the key properties of methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate?
methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate has a molecular weight of 469.50 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 123938969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).