(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

C22H30N6O5 — CID 143134443

IUPAC(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
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@]4(O)CCCC(C)(C)C4)nc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H30N6O5/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)/t14-,15+,16+,20-,22-/m1/s1
InChIKeyLVTLKBPJEBTKJW-UINSXYPOSA-N
MW458.52 g/mol
LogP-0.15
Rot. Bonds3

About (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

(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 (PubChem CID 143134443) has the molecular formula C22H30N6O5 and a molecular weight of 458.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143134443
Molecular FormulaC22H30N6O5
Molecular Weight458.52 g/mol
Exact Mass458.23
IUPAC Name(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
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@]4(O)CCCC(C)(C)C4)nc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H30N6O5/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)/t14-,15+,16+,20-,22-/m1/s1
InChIKeyLVTLKBPJEBTKJW-UINSXYPOSA-N
XLogP-0.15
TPSA168.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 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,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
(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-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46874534
(2S,3S,4R)-5-[6-amino-2-[2-(4-hydroxyphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46874620

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@]4(O)CCCC(C)(C)C4)nc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is LVTLKBPJEBTKJW-UINSXYPOSA-N. The full InChI is InChI=1S/C22H30N6O5/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)/t14-,15+,16+,20-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.52 g/mol, XLogP of -0.15, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143134443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).