sulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol

C20H27N5OS — CID 158634962

IUPACsulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
SMILESC#Cn1cnc2c(N[C@@H](C)CC)nc(C#C[C@]3(O)CCC[C@@H](C)C3)nc21.S
InChIInChI=1S/C20H25N5O.H2S/c1-5-15(4)22-18-17-19(25(6-2)13-21-17)24-16(23-18)9-11-20(26)10-7-8-14(3)12-20;/h2,13-15,26H,5,7-8,10,12H2,1,3-4H3,(H,22,23,24);1H2/t14-,15+,20-;/m1./s1
InChIKeyHZQSJWBJJBLUGQ-FFICIRFRSA-N
MW385.54 g/mol
LogP2.88
Rot. Bonds3

About sulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol

sulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol (PubChem CID 158634962) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is sulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol.

Molecular Properties

Compound Namesulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
PubChem CID158634962
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC Namesulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
SMILESC#Cn1cnc2c(N[C@@H](C)CC)nc(C#C[C@]3(O)CCC[C@@H](C)C3)nc21.S
InChIInChI=1S/C20H25N5O.H2S/c1-5-15(4)22-18-17-19(25(6-2)13-21-17)24-16(23-18)9-11-20(26)10-7-8-14(3)12-20;/h2,13-15,26H,5,7-8,10,12H2,1,3-4H3,(H,22,23,24);1H2/t14-,15+,20-;/m1./s1
InChIKeyHZQSJWBJJBLUGQ-FFICIRFRSA-N
XLogP2.88
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol with MolForge

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Related Compounds

trans-(1S,3R)-3-methyl-1-[2-[9-(2-methylpropyl)-6-(pentan-3-ylamino)purin-2-yl]ethynyl]cyclohexan-1-ol
CID 21097931
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
(2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide
CID 68658475
(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
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
trans-(1S,3R)-1-[2-(6-amino-9-prop-2-ynyl-7,8-dihydropurin-2-yl)ethynyl]-3-methylcyclohexan-1-ol
CID 11404155
(1S)-1-ethynyl-3-methylcyclohexan-1-ol
CID 134930490
9-benzyl-2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-N-pentan-3-ylpurin-6-amine
CID 143121119
[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
trans-(1S,3R)-3-methyl-1-[9-prop-2-ynyl-6-(pyridin-2-ylmethylamino)purin-2-yl]cyclohexan-1-ol
CID 89327712

Frequently Asked Questions

What is the IUPAC name of sulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?
The IUPAC name of sulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol (CID 158634962) is sulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol.
What is the SMILES notation for sulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?
The canonical SMILES for sulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol is C#Cn1cnc2c(N[C@@H](C)CC)nc(C#C[C@]3(O)CCC[C@@H](C)C3)nc21.S.
What is the InChIKey of sulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?
The InChIKey is HZQSJWBJJBLUGQ-FFICIRFRSA-N. The full InChI is InChI=1S/C20H25N5O.H2S/c1-5-15(4)22-18-17-19(25(6-2)13-21-17)24-16(23-18)9-11-20(26)10-7-8-14(3)12-20;/h2,13-15,26H,5,7-8,10,12H2,1,3-4H3,(H,22,23,24);1H2/t14-,15+,20-;/m1./s1.
What are the key properties of sulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?
sulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol has a molecular weight of 385.54 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol is sourced from PubChem (CID 158634962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).