[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

C32H47N7O7 — CID 143833431

IUPAC[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
SMILESCCC(C)(C)OCCC(C)(C)OC(=O)N1CCC(CC#Cc2nc(N)c3ncn([C@@H]4O[C@H](C(=O)NC5CC5)[C@H](O)[C@@H]4O)c3n2)CC1
InChIInChI=1S/C32H47N7O7/c1-6-31(2,3)44-17-14-32(4,5)46-30(43)38-15-12-19(13-16-38)8-7-9-21-36-26(33)22-27(37-21)39(18-34-22)29-24(41)23(40)25(45-29)28(42)35-20-10-11-20/h18-20,23-25,29,40-41H,6,8,10-17H2,1-5H3,(H,35,42)(H2,33,36,37)/t23-,24+,25+,29-/m1/s1
InChIKeyNJUQTHJWQRXTNC-XHHBKWMTSA-N
MW641.77 g/mol
LogP2.27
Rot. Bonds10

About [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (PubChem CID 143833431) has the molecular formula C32H47N7O7 and a molecular weight of 641.77 g/mol. Its IUPAC name is [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
PubChem CID143833431
Molecular FormulaC32H47N7O7
Molecular Weight641.77 g/mol
Exact Mass641.35
IUPAC Name[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
SMILESCCC(C)(C)OCCC(C)(C)OC(=O)N1CCC(CC#Cc2nc(N)c3ncn([C@@H]4O[C@H](C(=O)NC5CC5)[C@H](O)[C@@H]4O)c3n2)CC1
InChIInChI=1S/C32H47N7O7/c1-6-31(2,3)44-17-14-32(4,5)46-30(43)38-15-12-19(13-16-38)8-7-9-21-36-26(33)22-27(37-21)39(18-34-22)29-24(41)23(40)25(45-29)28(42)35-20-10-11-20/h18-20,23-25,29,40-41H,6,8,10-17H2,1-5H3,(H,35,42)(H2,33,36,37)/t23-,24+,25+,29-/m1/s1
InChIKeyNJUQTHJWQRXTNC-XHHBKWMTSA-N
XLogP2.27
TPSA187.18 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate with MolForge

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Related Compounds

cyclobutylmethyl 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 42642611
cyclobutylmethyl 4-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 25093737
cyclopentyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 42640915
(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
(2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 88978452
(3,4-difluorophenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 89077118
(2-oxopyrrolidin-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 42641831
cyclopropylmethyl 4-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 25094288
(2S,4S,5R)-5-[2-[3-(1-acetylpiperidin-4-yl)prop-1-ynyl]-6-aminopurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 59716266
[4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl methyl carbonate;tert-butyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 160867302
ethane;(4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 91258556
phenyl 4-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 23582049

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
The IUPAC name of [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (CID 143833431) is [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.
What is the SMILES notation for [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
The canonical SMILES for [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is CCC(C)(C)OCCC(C)(C)OC(=O)N1CCC(CC#Cc2nc(N)c3ncn([C@@H]4O[C@H](C(=O)NC5CC5)[C@H](O)[C@@H]4O)c3n2)CC1.
What is the InChIKey of [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
The InChIKey is NJUQTHJWQRXTNC-XHHBKWMTSA-N. The full InChI is InChI=1S/C32H47N7O7/c1-6-31(2,3)44-17-14-32(4,5)46-30(43)38-15-12-19(13-16-38)8-7-9-21-36-26(33)22-27(37-21)39(18-34-22)29-24(41)23(40)25(45-29)28(42)35-20-10-11-20/h18-20,23-25,29,40-41H,6,8,10-17H2,1-5H3,(H,35,42)(H2,33,36,37)/t23-,24+,25+,29-/m1/s1.
What are the key properties of [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate has a molecular weight of 641.77 g/mol, XLogP of 2.27, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 143833431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).