7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-2-(3-methyl-2-oxobutyl)-1H-purin-6-one

C19H24N4O4 — CID 164983668

IUPAC7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-2-(3-methyl-2-oxobutyl)-1H-purin-6-one
SMILESC#C[C@]1(CC)O[C@@H](n2cnc3nc(CC(=O)C(C)C)[nH]c(=O)c32)[C@@H](O)C1C
InChIInChI=1S/C19H24N4O4/c1-6-19(7-2)11(5)15(25)18(27-19)23-9-20-16-14(23)17(26)22-13(21-16)8-12(24)10(3)4/h1,9-11,15,18,25H,7-8H2,2-5H3,(H,21,22,26)/t11?,15-,18+,19+/m0/s1
InChIKeySEKUTDFUFAHITL-SHSSGECISA-N
MW372.43 g/mol
LogP1.20
Rot. Bonds5

About 7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-2-(3-methyl-2-oxobutyl)-1H-purin-6-one

7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-2-(3-methyl-2-oxobutyl)-1H-purin-6-one (PubChem CID 164983668) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-2-(3-methyl-2-oxobutyl)-1H-purin-6-one.

Molecular Properties

Compound Name7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-2-(3-methyl-2-oxobutyl)-1H-purin-6-one
PubChem CID164983668
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-2-(3-methyl-2-oxobutyl)-1H-purin-6-one
SMILESC#C[C@]1(CC)O[C@@H](n2cnc3nc(CC(=O)C(C)C)[nH]c(=O)c32)[C@@H](O)C1C
InChIInChI=1S/C19H24N4O4/c1-6-19(7-2)11(5)15(25)18(27-19)23-9-20-16-14(23)17(26)22-13(21-16)8-12(24)10(3)4/h1,9-11,15,18,25H,7-8H2,2-5H3,(H,21,22,26)/t11?,15-,18+,19+/m0/s1
InChIKeySEKUTDFUFAHITL-SHSSGECISA-N
XLogP1.20
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(3S,5R)-2-acetyloxy-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl] acetate;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate;molecular hydrogen
CID 164990522
2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol
CID 21345095
actinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol
CID 159573490
(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]purine-2,6-diamine;methane
CID 160922083
[(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;molecular hydrogen
CID 165091657
9-[(2R,3R,4S)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 136931460
2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135569032
7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1H-purin-6-one
CID 135625319
[(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate
CID 165030118
N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155643406
7-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 135474486
(2R,3R,5R)-5-(2-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 156627054

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-2-(3-methyl-2-oxobutyl)-1H-purin-6-one?
The IUPAC name of 7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-2-(3-methyl-2-oxobutyl)-1H-purin-6-one (CID 164983668) is 7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-2-(3-methyl-2-oxobutyl)-1H-purin-6-one.
What is the SMILES notation for 7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-2-(3-methyl-2-oxobutyl)-1H-purin-6-one?
The canonical SMILES for 7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-2-(3-methyl-2-oxobutyl)-1H-purin-6-one is C#C[C@]1(CC)O[C@@H](n2cnc3nc(CC(=O)C(C)C)[nH]c(=O)c32)[C@@H](O)C1C.
What is the InChIKey of 7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-2-(3-methyl-2-oxobutyl)-1H-purin-6-one?
The InChIKey is SEKUTDFUFAHITL-SHSSGECISA-N. The full InChI is InChI=1S/C19H24N4O4/c1-6-19(7-2)11(5)15(25)18(27-19)23-9-20-16-14(23)17(26)22-13(21-16)8-12(24)10(3)4/h1,9-11,15,18,25H,7-8H2,2-5H3,(H,21,22,26)/t11?,15-,18+,19+/m0/s1.
What are the key properties of 7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-2-(3-methyl-2-oxobutyl)-1H-purin-6-one?
7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-2-(3-methyl-2-oxobutyl)-1H-purin-6-one has a molecular weight of 372.43 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-2-(3-methyl-2-oxobutyl)-1H-purin-6-one is sourced from PubChem (CID 164983668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).