(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1,2,3-triol

C17H28N6O3S — CID 24985996

IUPAC(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1,2,3-triol
SMILESCCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1CC[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H28N6O3S/c1-3-5-8-18-15-12-16(20-17(19-15)27-9-4-2)23(22-21-12)10-6-7-11(24)14(26)13(10)25/h10-11,13-14,24-26H,3-9H2,1-2H3,(H,18,19,20)/t10-,11+,13+,14-/m1/s1
InChIKeyFRBGFOVSDRPASJ-UVLXDEKHSA-N
MW396.52 g/mol
LogP1.35
Rot. Bonds8

About (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1,2,3-triol

(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1,2,3-triol (PubChem CID 24985996) has the molecular formula C17H28N6O3S and a molecular weight of 396.52 g/mol. Its IUPAC name is (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1,2,3-triol
PubChem CID24985996
Molecular FormulaC17H28N6O3S
Molecular Weight396.52 g/mol
Exact Mass396.19
IUPAC Name(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1,2,3-triol
SMILESCCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1CC[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H28N6O3S/c1-3-5-8-18-15-12-16(20-17(19-15)27-9-4-2)23(22-21-12)10-6-7-11(24)14(26)13(10)25/h10-11,13-14,24-26H,3-9H2,1-2H3,(H,18,19,20)/t10-,11+,13+,14-/m1/s1
InChIKeyFRBGFOVSDRPASJ-UVLXDEKHSA-N
XLogP1.35
TPSA129.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1,2,3-triol?
The IUPAC name of (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1,2,3-triol (CID 24985996) is (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1,2,3-triol.
What is the SMILES notation for (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1,2,3-triol?
The canonical SMILES for (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1,2,3-triol is CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1CC[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1,2,3-triol?
The InChIKey is FRBGFOVSDRPASJ-UVLXDEKHSA-N. The full InChI is InChI=1S/C17H28N6O3S/c1-3-5-8-18-15-12-16(20-17(19-15)27-9-4-2)23(22-21-12)10-6-7-11(24)14(26)13(10)25/h10-11,13-14,24-26H,3-9H2,1-2H3,(H,18,19,20)/t10-,11+,13+,14-/m1/s1.
What are the key properties of (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1,2,3-triol?
(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1,2,3-triol has a molecular weight of 396.52 g/mol, XLogP of 1.35, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1,2,3-triol is sourced from PubChem (CID 24985996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).