(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

C23H34N6O5 — CID 159596190

IUPAC(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
SMILESC.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@]4(O)CCCC(C)(C)C4)nc32)[C@@H](O)C1O
InChIInChI=1S/C22H30N6O5.CH4/c1-4-24-19(31)16-14(29)15(30)20(33-16)28-11-25-13-17(23)26-12(27-18(13)28)6-9-22(32)8-5-7-21(2,3)10-22;/h11,14-16,20,29-30,32H,4-5,7-8,10H2,1-3H3,(H,24,31)(H2,23,26,27);1H4/t14?,15-,16-,20+,22+;/m0./s1
InChIKeyMKWJVIWRXSFGTC-ABHWKAJGSA-N
MW474.56 g/mol
LogP0.48
Rot. Bonds3

About (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

(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 (PubChem CID 159596190) has the molecular formula C23H34N6O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159596190
Molecular FormulaC23H34N6O5
Molecular Weight474.56 g/mol
Exact Mass474.26
IUPAC Name(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
SMILESC.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@]4(O)CCCC(C)(C)C4)nc32)[C@@H](O)C1O
InChIInChI=1S/C22H30N6O5.CH4/c1-4-24-19(31)16-14(29)15(30)20(33-16)28-11-25-13-17(23)26-12(27-18(13)28)6-9-22(32)8-5-7-21(2,3)10-22;/h11,14-16,20,29-30,32H,4-5,7-8,10H2,1-3H3,(H,24,31)(H2,23,26,27);1H4/t14?,15-,16-,20+,22+;/m0./s1
InChIKeyMKWJVIWRXSFGTC-ABHWKAJGSA-N
XLogP0.48
TPSA168.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58860537
(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
5-[6-amino-2-[2-(1-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 69196664
5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 142971076
(2S,3R,5R)-5-[6-amino-2-[2-[(2R,3S)-2,3-dihydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58860490
5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67280790
(2S,3S,4R,5R)-5-[6-amino-2-(5-chloropent-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10024452
(2S,3S,4R)-5-[6-amino-2-(3-piperidin-1-ylprop-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46874560
(2S,3S,4R)-5-[6-amino-2-[2-(4-hydroxyphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46874620
(2S,3S,4R)-5-[6-amino-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46874534

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@]4(O)CCCC(C)(C)C4)nc32)[C@@H](O)C1O.
What is the InChIKey of (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?
The InChIKey is MKWJVIWRXSFGTC-ABHWKAJGSA-N. The full InChI is InChI=1S/C22H30N6O5.CH4/c1-4-24-19(31)16-14(29)15(30)20(33-16)28-11-25-13-17(23)26-12(27-18(13)28)6-9-22(32)8-5-7-21(2,3)10-22;/h11,14-16,20,29-30,32H,4-5,7-8,10H2,1-3H3,(H,24,31)(H2,23,26,27);1H4/t14?,15-,16-,20+,22+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 474.56 g/mol, XLogP of 0.48, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159596190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).