trans-(1S,3R)-1-[2-(6-amino-9-prop-2-ynyl-7,8-dihydropurin-2-yl)ethynyl]-3-methylcyclohexan-1-ol

C17H21N5O — CID 11404155

IUPACtrans-(1S,3R)-1-[2-(6-amino-9-prop-2-ynyl-7,8-dihydropurin-2-yl)ethynyl]-3-methylcyclohexan-1-ol
SMILESC#CCN1CNc2c(N)nc(C#C[C@]3(O)CCC[C@@H](C)C3)nc21
InChIInChI=1S/C17H21N5O/c1-3-9-22-11-19-14-15(18)20-13(21-16(14)22)6-8-17(23)7-4-5-12(2)10-17/h1,12,19,23H,4-5,7,9-11H2,2H3,(H2,18,20,21)/t12-,17-/m1/s1
InChIKeyVNTGJUAEVXNODR-SJKOYZFVSA-N
MW311.39 g/mol
LogP1.17
Rot. Bonds1

About trans-(1S,3R)-1-[2-(6-amino-9-prop-2-ynyl-7,8-dihydropurin-2-yl)ethynyl]-3-methylcyclohexan-1-ol

trans-(1S,3R)-1-[2-(6-amino-9-prop-2-ynyl-7,8-dihydropurin-2-yl)ethynyl]-3-methylcyclohexan-1-ol (PubChem CID 11404155) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is trans-(1S,3R)-1-[2-(6-amino-9-prop-2-ynyl-7,8-dihydropurin-2-yl)ethynyl]-3-methylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3R)-1-[2-(6-amino-9-prop-2-ynyl-7,8-dihydropurin-2-yl)ethynyl]-3-methylcyclohexan-1-ol
PubChem CID11404155
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Nametrans-(1S,3R)-1-[2-(6-amino-9-prop-2-ynyl-7,8-dihydropurin-2-yl)ethynyl]-3-methylcyclohexan-1-ol
SMILESC#CCN1CNc2c(N)nc(C#C[C@]3(O)CCC[C@@H](C)C3)nc21
InChIInChI=1S/C17H21N5O/c1-3-9-22-11-19-14-15(18)20-13(21-16(14)22)6-8-17(23)7-4-5-12(2)10-17/h1,12,19,23H,4-5,7,9-11H2,2H3,(H2,18,20,21)/t12-,17-/m1/s1
InChIKeyVNTGJUAEVXNODR-SJKOYZFVSA-N
XLogP1.17
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 69322515
(1S)-1-ethynyl-3-methylcyclohexan-1-ol
CID 134930490
(2S,3R,5R)-5-[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58860560
sulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 158634962
(2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide
CID 68658475
trans-(1S,3R)-1-[2-[9-ethynyl-6-[(3-methoxyphenyl)methylamino]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 59763808
trans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 11561054
1-[2-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 68892296
trans-(1S,3R)-1-[2-[6-[(Z)-butan-2-ylideneamino]-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 143121095
[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;(2S,3R,5R)-5-[6-amino-2-[2-[(1S,3S)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;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;ethyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate;2-methylpropyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate
CID 161382415
3-methyl-1-(pyrrolidin-1-ylmethyl)cyclohexan-1-ol
CID 104549990
2-[3-[2-(6-amino-2-butoxy-7,8-dihydropurin-9-yl)ethyl]piperidin-1-yl]ethanol
CID 67367458

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-[2-(6-amino-9-prop-2-ynyl-7,8-dihydropurin-2-yl)ethynyl]-3-methylcyclohexan-1-ol?
The IUPAC name of trans-(1S,3R)-1-[2-(6-amino-9-prop-2-ynyl-7,8-dihydropurin-2-yl)ethynyl]-3-methylcyclohexan-1-ol (CID 11404155) is trans-(1S,3R)-1-[2-(6-amino-9-prop-2-ynyl-7,8-dihydropurin-2-yl)ethynyl]-3-methylcyclohexan-1-ol.
What is the SMILES notation for trans-(1S,3R)-1-[2-(6-amino-9-prop-2-ynyl-7,8-dihydropurin-2-yl)ethynyl]-3-methylcyclohexan-1-ol?
The canonical SMILES for trans-(1S,3R)-1-[2-(6-amino-9-prop-2-ynyl-7,8-dihydropurin-2-yl)ethynyl]-3-methylcyclohexan-1-ol is C#CCN1CNc2c(N)nc(C#C[C@]3(O)CCC[C@@H](C)C3)nc21.
What is the InChIKey of trans-(1S,3R)-1-[2-(6-amino-9-prop-2-ynyl-7,8-dihydropurin-2-yl)ethynyl]-3-methylcyclohexan-1-ol?
The InChIKey is VNTGJUAEVXNODR-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H21N5O/c1-3-9-22-11-19-14-15(18)20-13(21-16(14)22)6-8-17(23)7-4-5-12(2)10-17/h1,12,19,23H,4-5,7,9-11H2,2H3,(H2,18,20,21)/t12-,17-/m1/s1.
What are the key properties of trans-(1S,3R)-1-[2-(6-amino-9-prop-2-ynyl-7,8-dihydropurin-2-yl)ethynyl]-3-methylcyclohexan-1-ol?
trans-(1S,3R)-1-[2-(6-amino-9-prop-2-ynyl-7,8-dihydropurin-2-yl)ethynyl]-3-methylcyclohexan-1-ol has a molecular weight of 311.39 g/mol, XLogP of 1.17, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1-[2-(6-amino-9-prop-2-ynyl-7,8-dihydropurin-2-yl)ethynyl]-3-methylcyclohexan-1-ol is sourced from PubChem (CID 11404155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).