[(2R,3R,5R)-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethanethioic S-acid

C16H21N5O5S — CID 161393454

IUPAC[(2R,3R,5R)-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethanethioic S-acid
SMILESCC[C@@H]1C[C@@H](OC(=O)S)[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O1
InChIInChI=1S/C16H21N5O5S/c1-4-8-5-9(26-16(24)27)14(25-8)21-6-17-10-11(21)18-15(20-13(10)23)19-12(22)7(2)3/h6-9,14H,4-5H2,1-3H3,(H,24,27)(H2,18,19,20,22,23)/t8-,9-,14-/m1/s1
InChIKeyOLPHFBOPQBKYMN-RFXMVYNHSA-N
MW395.44 g/mol
LogP1.85
Rot. Bonds5

About [(2R,3R,5R)-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethanethioic S-acid

[(2R,3R,5R)-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethanethioic S-acid (PubChem CID 161393454) has the molecular formula C16H21N5O5S and a molecular weight of 395.44 g/mol. Its IUPAC name is [(2R,3R,5R)-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethanethioic S-acid.

Molecular Properties

Compound Name[(2R,3R,5R)-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethanethioic S-acid
PubChem CID161393454
Molecular FormulaC16H21N5O5S
Molecular Weight395.44 g/mol
Exact Mass395.13
IUPAC Name[(2R,3R,5R)-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethanethioic S-acid
SMILESCC[C@@H]1C[C@@H](OC(=O)S)[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O1
InChIInChI=1S/C16H21N5O5S/c1-4-8-5-9(26-16(24)27)14(25-8)21-6-17-10-11(21)18-15(20-13(10)23)19-12(22)7(2)3/h6-9,14H,4-5H2,1-3H3,(H,24,27)(H2,18,19,20,22,23)/t8-,9-,14-/m1/s1
InChIKeyOLPHFBOPQBKYMN-RFXMVYNHSA-N
XLogP1.85
TPSA128.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethanethioic S-acid?
The IUPAC name of [(2R,3R,5R)-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethanethioic S-acid (CID 161393454) is [(2R,3R,5R)-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethanethioic S-acid.
What is the SMILES notation for [(2R,3R,5R)-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethanethioic S-acid?
The canonical SMILES for [(2R,3R,5R)-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethanethioic S-acid is CC[C@@H]1C[C@@H](OC(=O)S)[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O1.
What is the InChIKey of [(2R,3R,5R)-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethanethioic S-acid?
The InChIKey is OLPHFBOPQBKYMN-RFXMVYNHSA-N. The full InChI is InChI=1S/C16H21N5O5S/c1-4-8-5-9(26-16(24)27)14(25-8)21-6-17-10-11(21)18-15(20-13(10)23)19-12(22)7(2)3/h6-9,14H,4-5H2,1-3H3,(H,24,27)(H2,18,19,20,22,23)/t8-,9-,14-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethanethioic S-acid?
[(2R,3R,5R)-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethanethioic S-acid has a molecular weight of 395.44 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethanethioic S-acid is sourced from PubChem (CID 161393454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).