S-[[(3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-ylidene]methyl] ethanethioate

C16H19N5O5S — CID 135976729

IUPACS-[[(3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-ylidene]methyl] ethanethioate
SMILESCC(=O)SC=C1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C[C@@H]1O
InChIInChI=1S/C16H19N5O5S/c1-7(2)14(24)19-16-18-13-12(15(25)20-16)17-6-21(13)11-4-9(23)10(26-11)5-27-8(3)22/h5-7,9,11,23H,4H2,1-3H3,(H2,18,19,20,24,25)/t9-,11+/m0/s1
InChIKeyZWFAZHZAQJESMX-GXSJLCMTSA-N
MW393.43 g/mol
LogP1.12
Rot. Bonds4

About S-[[(3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-ylidene]methyl] ethanethioate

S-[[(3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-ylidene]methyl] ethanethioate (PubChem CID 135976729) has the molecular formula C16H19N5O5S and a molecular weight of 393.43 g/mol. Its IUPAC name is S-[[(3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-ylidene]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-ylidene]methyl] ethanethioate
PubChem CID135976729
Molecular FormulaC16H19N5O5S
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC NameS-[[(3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-ylidene]methyl] ethanethioate
SMILESCC(=O)SC=C1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C[C@@H]1O
InChIInChI=1S/C16H19N5O5S/c1-7(2)14(24)19-16-18-13-12(15(25)20-16)17-6-21(13)11-4-9(23)10(26-11)5-27-8(3)22/h5-7,9,11,23H,4H2,1-3H3,(H2,18,19,20,24,25)/t9-,11+/m0/s1
InChIKeyZWFAZHZAQJESMX-GXSJLCMTSA-N
XLogP1.12
TPSA139.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[(3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-ylidene]methyl] ethanethioate?
The IUPAC name of S-[[(3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-ylidene]methyl] ethanethioate (CID 135976729) is S-[[(3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-ylidene]methyl] ethanethioate.
What is the SMILES notation for S-[[(3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-ylidene]methyl] ethanethioate?
The canonical SMILES for S-[[(3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-ylidene]methyl] ethanethioate is CC(=O)SC=C1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C[C@@H]1O.
What is the InChIKey of S-[[(3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-ylidene]methyl] ethanethioate?
The InChIKey is ZWFAZHZAQJESMX-GXSJLCMTSA-N. The full InChI is InChI=1S/C16H19N5O5S/c1-7(2)14(24)19-16-18-13-12(15(25)20-16)17-6-21(13)11-4-9(23)10(26-11)5-27-8(3)22/h5-7,9,11,23H,4H2,1-3H3,(H2,18,19,20,24,25)/t9-,11+/m0/s1.
What are the key properties of S-[[(3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-ylidene]methyl] ethanethioate?
S-[[(3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-ylidene]methyl] ethanethioate has a molecular weight of 393.43 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-ylidene]methyl] ethanethioate is sourced from PubChem (CID 135976729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).