5-[6-amino-2-[2-(4-tert-butyl-1-hydroxycyclohexyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid

C22H29N5O6 — CID 21093383

IUPAC5-[6-amino-2-[2-(4-tert-butyl-1-hydroxycyclohexyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid
SMILESCC(C)(C)C1CCC(O)(C#Cc2nc(N)c3ncn(C4OC(C(=O)O)C(O)C4O)c3n2)CC1
InChIInChI=1S/C22H29N5O6/c1-21(2,3)11-4-7-22(32,8-5-11)9-6-12-25-17(23)13-18(26-12)27(10-24-13)19-15(29)14(28)16(33-19)20(30)31/h10-11,14-16,19,28-29,32H,4-5,7-8H2,1-3H3,(H,30,31)(H2,23,25,26)
InChIKeyOIBYPGJOFDMOHN-UHFFFAOYSA-N
MW459.50 g/mol
LogP0.43
Rot. Bonds2

About 5-[6-amino-2-[2-(4-tert-butyl-1-hydroxycyclohexyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid

5-[6-amino-2-[2-(4-tert-butyl-1-hydroxycyclohexyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid (PubChem CID 21093383) has the molecular formula C22H29N5O6 and a molecular weight of 459.50 g/mol. Its IUPAC name is 5-[6-amino-2-[2-(4-tert-butyl-1-hydroxycyclohexyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-amino-2-[2-(4-tert-butyl-1-hydroxycyclohexyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid
PubChem CID21093383
Molecular FormulaC22H29N5O6
Molecular Weight459.50 g/mol
Exact Mass459.21
IUPAC Name5-[6-amino-2-[2-(4-tert-butyl-1-hydroxycyclohexyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid
SMILESCC(C)(C)C1CCC(O)(C#Cc2nc(N)c3ncn(C4OC(C(=O)O)C(O)C4O)c3n2)CC1
InChIInChI=1S/C22H29N5O6/c1-21(2,3)11-4-7-22(32,8-5-11)9-6-12-25-17(23)13-18(26-12)27(10-24-13)19-15(29)14(28)16(33-19)20(30)31/h10-11,14-16,19,28-29,32H,4-5,7-8H2,1-3H3,(H,30,31)(H2,23,25,26)
InChIKeyOIBYPGJOFDMOHN-UHFFFAOYSA-N
XLogP0.43
TPSA176.84 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(3R,4S,5R)-2-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875406
(2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57299211
(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-hydroxycyclohexyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57006792
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
(2S,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 89169431
5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 142971076
(2S,3S,4R,5R)-5-[6-amino-2-[3-[benzoyl(cyclopropyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 73051722

Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-2-[2-(4-tert-butyl-1-hydroxycyclohexyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid?
The IUPAC name of 5-[6-amino-2-[2-(4-tert-butyl-1-hydroxycyclohexyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid (CID 21093383) is 5-[6-amino-2-[2-(4-tert-butyl-1-hydroxycyclohexyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid.
What is the SMILES notation for 5-[6-amino-2-[2-(4-tert-butyl-1-hydroxycyclohexyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid?
The canonical SMILES for 5-[6-amino-2-[2-(4-tert-butyl-1-hydroxycyclohexyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid is CC(C)(C)C1CCC(O)(C#Cc2nc(N)c3ncn(C4OC(C(=O)O)C(O)C4O)c3n2)CC1.
What is the InChIKey of 5-[6-amino-2-[2-(4-tert-butyl-1-hydroxycyclohexyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid?
The InChIKey is OIBYPGJOFDMOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O6/c1-21(2,3)11-4-7-22(32,8-5-11)9-6-12-25-17(23)13-18(26-12)27(10-24-13)19-15(29)14(28)16(33-19)20(30)31/h10-11,14-16,19,28-29,32H,4-5,7-8H2,1-3H3,(H,30,31)(H2,23,25,26).
What are the key properties of 5-[6-amino-2-[2-(4-tert-butyl-1-hydroxycyclohexyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid?
5-[6-amino-2-[2-(4-tert-butyl-1-hydroxycyclohexyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid has a molecular weight of 459.50 g/mol, XLogP of 0.43, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-2-[2-(4-tert-butyl-1-hydroxycyclohexyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 21093383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).