[(2R,3R,5S)-2-(2-acetamido-6,8-dioxo-7-prop-2-ynyl-1H-purin-9-yl)-5-[(2R)-butan-2-yl]oxolan-3-yl] acetate

C20H25N5O6 — CID 161377046

IUPAC[(2R,3R,5S)-2-(2-acetamido-6,8-dioxo-7-prop-2-ynyl-1H-purin-9-yl)-5-[(2R)-butan-2-yl]oxolan-3-yl] acetate
SMILESC#CCn1c(=O)n([C@@H]2O[C@H]([C@H](C)CC)C[C@H]2OC(C)=O)c2nc(NC(C)=O)[nH]c(=O)c21
InChIInChI=1S/C20H25N5O6/c1-6-8-24-15-16(22-19(21-11(4)26)23-17(15)28)25(20(24)29)18-14(30-12(5)27)9-13(31-18)10(3)7-2/h1,10,13-14,18H,7-9H2,2-5H3,(H2,21,22,23,26,28)/t10-,13+,14-,18-/m1/s1
InChIKeyOQLLHLPOLDAROJ-JUWZCLJNSA-N
MW431.45 g/mol
LogP0.74
Rot. Bonds6

About [(2R,3R,5S)-2-(2-acetamido-6,8-dioxo-7-prop-2-ynyl-1H-purin-9-yl)-5-[(2R)-butan-2-yl]oxolan-3-yl] acetate

[(2R,3R,5S)-2-(2-acetamido-6,8-dioxo-7-prop-2-ynyl-1H-purin-9-yl)-5-[(2R)-butan-2-yl]oxolan-3-yl] acetate (PubChem CID 161377046) has the molecular formula C20H25N5O6 and a molecular weight of 431.45 g/mol. Its IUPAC name is [(2R,3R,5S)-2-(2-acetamido-6,8-dioxo-7-prop-2-ynyl-1H-purin-9-yl)-5-[(2R)-butan-2-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5S)-2-(2-acetamido-6,8-dioxo-7-prop-2-ynyl-1H-purin-9-yl)-5-[(2R)-butan-2-yl]oxolan-3-yl] acetate
PubChem CID161377046
Molecular FormulaC20H25N5O6
Molecular Weight431.45 g/mol
Exact Mass431.18
IUPAC Name[(2R,3R,5S)-2-(2-acetamido-6,8-dioxo-7-prop-2-ynyl-1H-purin-9-yl)-5-[(2R)-butan-2-yl]oxolan-3-yl] acetate
SMILESC#CCn1c(=O)n([C@@H]2O[C@H]([C@H](C)CC)C[C@H]2OC(C)=O)c2nc(NC(C)=O)[nH]c(=O)c21
InChIInChI=1S/C20H25N5O6/c1-6-8-24-15-16(22-19(21-11(4)26)23-17(15)28)25(20(24)29)18-14(30-12(5)27)9-13(31-18)10(3)7-2/h1,10,13-14,18H,7-9H2,2-5H3,(H2,21,22,23,26,28)/t10-,13+,14-,18-/m1/s1
InChIKeyOQLLHLPOLDAROJ-JUWZCLJNSA-N
XLogP0.74
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,5S)-2-(2-acetamido-6,8-dioxo-7-prop-2-ynyl-1H-purin-9-yl)-5-[(2R)-butan-2-yl]oxolan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3R,5S)-2-[2-acetamido-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-5-[(2S)-butan-2-yl]oxolan-3-yl] acetate;[(3R,5S)-2-acetyloxy-5-butan-2-yloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]purin-8-one;N-[7-(cyclopropylmethyl)-8-oxo-9H-purin-2-yl]acetamide
CID 159362393
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione
CID 150910204
[2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate
CID 175808764
[2-(2-amino-6-methoxy-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate
CID 175808904
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
[(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate
CID 136914117
[(2R,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate
CID 175104038
[(2R,3R,3aS,6S,6aS)-2-(2-acetamido-6-oxo-1H-purin-7-yl)-6-acetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 137048396
[(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate
CID 153282955
[(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate
CID 159298897
[(2R,3R,4R,5R)-5-(2-acetamido-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 135713046
methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate
CID 175110046

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-2-(2-acetamido-6,8-dioxo-7-prop-2-ynyl-1H-purin-9-yl)-5-[(2R)-butan-2-yl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,5S)-2-(2-acetamido-6,8-dioxo-7-prop-2-ynyl-1H-purin-9-yl)-5-[(2R)-butan-2-yl]oxolan-3-yl] acetate (CID 161377046) is [(2R,3R,5S)-2-(2-acetamido-6,8-dioxo-7-prop-2-ynyl-1H-purin-9-yl)-5-[(2R)-butan-2-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,5S)-2-(2-acetamido-6,8-dioxo-7-prop-2-ynyl-1H-purin-9-yl)-5-[(2R)-butan-2-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,5S)-2-(2-acetamido-6,8-dioxo-7-prop-2-ynyl-1H-purin-9-yl)-5-[(2R)-butan-2-yl]oxolan-3-yl] acetate is C#CCn1c(=O)n([C@@H]2O[C@H]([C@H](C)CC)C[C@H]2OC(C)=O)c2nc(NC(C)=O)[nH]c(=O)c21.
What is the InChIKey of [(2R,3R,5S)-2-(2-acetamido-6,8-dioxo-7-prop-2-ynyl-1H-purin-9-yl)-5-[(2R)-butan-2-yl]oxolan-3-yl] acetate?
The InChIKey is OQLLHLPOLDAROJ-JUWZCLJNSA-N. The full InChI is InChI=1S/C20H25N5O6/c1-6-8-24-15-16(22-19(21-11(4)26)23-17(15)28)25(20(24)29)18-14(30-12(5)27)9-13(31-18)10(3)7-2/h1,10,13-14,18H,7-9H2,2-5H3,(H2,21,22,23,26,28)/t10-,13+,14-,18-/m1/s1.
What are the key properties of [(2R,3R,5S)-2-(2-acetamido-6,8-dioxo-7-prop-2-ynyl-1H-purin-9-yl)-5-[(2R)-butan-2-yl]oxolan-3-yl] acetate?
[(2R,3R,5S)-2-(2-acetamido-6,8-dioxo-7-prop-2-ynyl-1H-purin-9-yl)-5-[(2R)-butan-2-yl]oxolan-3-yl] acetate has a molecular weight of 431.45 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-2-(2-acetamido-6,8-dioxo-7-prop-2-ynyl-1H-purin-9-yl)-5-[(2R)-butan-2-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 161377046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).