(2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide

C21H30N6O5 — CID 68658475

IUPAC(2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide
SMILESCCNC(=O)[C@@H](OCn1cnc2c(N)nc(C#C[C@]3(O)CCC[C@@H](C)C3)nc21)C(O)CO
InChIInChI=1S/C21H30N6O5/c1-3-23-20(30)17(14(29)10-28)32-12-27-11-24-16-18(22)25-15(26-19(16)27)6-8-21(31)7-4-5-13(2)9-21/h11,13-14,17,28-29,31H,3-5,7,9-10,12H2,1-2H3,(H,23,30)(H2,22,25,26)/t13-,14?,17+,21-/m1/s1
InChIKeyCAOYGBXOQYPDHA-LPOXIVASSA-N
MW446.51 g/mol
LogP-0.47
Rot. Bonds7

About (2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide

(2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide (PubChem CID 68658475) has the molecular formula C21H30N6O5 and a molecular weight of 446.51 g/mol. Its IUPAC name is (2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide.

Molecular Properties

Compound Name(2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide
PubChem CID68658475
Molecular FormulaC21H30N6O5
Molecular Weight446.51 g/mol
Exact Mass446.23
IUPAC Name(2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide
SMILESCCNC(=O)[C@@H](OCn1cnc2c(N)nc(C#C[C@]3(O)CCC[C@@H](C)C3)nc21)C(O)CO
InChIInChI=1S/C21H30N6O5/c1-3-23-20(30)17(14(29)10-28)32-12-27-11-24-16-18(22)25-15(26-19(16)27)6-8-21(31)7-4-5-13(2)9-21/h11,13-14,17,28-29,31H,3-5,7,9-10,12H2,1-2H3,(H,23,30)(H2,22,25,26)/t13-,14?,17+,21-/m1/s1
InChIKeyCAOYGBXOQYPDHA-LPOXIVASSA-N
XLogP-0.47
TPSA168.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 5-0.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 69322515
(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)-3-methyl-1-[2-[9-(2-methylpropyl)-6-(pentan-3-ylamino)purin-2-yl]ethynyl]cyclohexan-1-ol
CID 21097931
(4-oxoazetidin-2-yl) 4-[[6-amino-9-[[(2S)-1-(ethylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate
CID 71000653
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
sulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 158634962
[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
(2S,3R,4S,5R)-5-[6-amino-2-[2-[(1S)-1-hydroxy-3,3-dimethylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 143134443
(2S,4S,5R)-5-[6-amino-2-[2-[(1S)-1-hydroxy-3,3-dimethylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 59748813
(2S,4S,5R)-5-[6-amino-2-[2-[(1S)-1-hydroxy-3,3-dimethylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methane
CID 159596190
(2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57299211

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide?
The IUPAC name of (2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide (CID 68658475) is (2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide.
What is the SMILES notation for (2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide?
The canonical SMILES for (2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide is CCNC(=O)[C@@H](OCn1cnc2c(N)nc(C#C[C@]3(O)CCC[C@@H](C)C3)nc21)C(O)CO.
What is the InChIKey of (2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide?
The InChIKey is CAOYGBXOQYPDHA-LPOXIVASSA-N. The full InChI is InChI=1S/C21H30N6O5/c1-3-23-20(30)17(14(29)10-28)32-12-27-11-24-16-18(22)25-15(26-19(16)27)6-8-21(31)7-4-5-13(2)9-21/h11,13-14,17,28-29,31H,3-5,7,9-10,12H2,1-2H3,(H,23,30)(H2,22,25,26)/t13-,14?,17+,21-/m1/s1.
What are the key properties of (2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide?
(2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide has a molecular weight of 446.51 g/mol, XLogP of -0.47, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide is sourced from PubChem (CID 68658475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).