2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one

C14H17N5O5S — CID 163519297

IUPAC2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one
SMILESC#CCCOC1C(OS)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H17N5O5S/c1-2-3-4-22-10-9(24-25)7(5-20)23-13(10)19-6-16-8-11(19)17-14(15)18-12(8)21/h1,6-7,9-10,13,20,25H,3-5H2,(H3,15,17,18,21)/t7-,9?,10?,13-/m1/s1
InChIKeyDJJOCLUYGKMCMC-QQNFCMCUSA-N
MW367.39 g/mol
LogP-0.77
Rot. Bonds6

About 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 163519297) has the molecular formula C14H17N5O5S and a molecular weight of 367.39 g/mol. Its IUPAC name is 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one
PubChem CID163519297
Molecular FormulaC14H17N5O5S
Molecular Weight367.39 g/mol
Exact Mass367.10
IUPAC Name2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one
SMILESC#CCCOC1C(OS)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H17N5O5S/c1-2-3-4-22-10-9(24-25)7(5-20)23-13(10)19-6-16-8-11(19)17-14(15)18-12(8)21/h1,6-7,9-10,13,20,25H,3-5H2,(H3,15,17,18,21)/t7-,9?,10?,13-/m1/s1
InChIKeyDJJOCLUYGKMCMC-QQNFCMCUSA-N
XLogP-0.77
TPSA137.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[5-(hydroxymethyl)-3-methoxy-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 153284814
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one
CID 136733780
2-amino-9-[(2R,3R,4S,5R)-5-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 135508741
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 137293470
3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-methylpropanamide
CID 175544394
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137128754
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one (CID 163519297) is 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one is C#CCCOC1C(OS)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one?
The InChIKey is DJJOCLUYGKMCMC-QQNFCMCUSA-N. The full InChI is InChI=1S/C14H17N5O5S/c1-2-3-4-22-10-9(24-25)7(5-20)23-13(10)19-6-16-8-11(19)17-14(15)18-12(8)21/h1,6-7,9-10,13,20,25H,3-5H2,(H3,15,17,18,21)/t7-,9?,10?,13-/m1/s1.
What are the key properties of 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 367.39 g/mol, XLogP of -0.77, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 163519297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).