(1R,2S,3R,5R)-3-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol

C17H28N6O3S — CID 20638786

IUPAC(1R,2S,3R,5R)-3-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H28N6O3S/c1-3-5-6-18-15-12-16(20-17(19-15)27-7-4-2)23(22-21-12)11-8-10(9-24)13(25)14(11)26/h10-11,13-14,24-26H,3-9H2,1-2H3,(H,18,19,20)/t10-,11-,13-,14+/m1/s1
InChIKeyVEJDIHYHYBKHNO-OXHZDVMGSA-N
MW396.52 g/mol
LogP1.21
Rot. Bonds9

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

(1R,2S,3R,5R)-3-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 20638786) has the molecular formula C17H28N6O3S and a molecular weight of 396.52 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID20638786
Molecular FormulaC17H28N6O3S
Molecular Weight396.52 g/mol
Exact Mass396.19
IUPAC Name(1R,2S,3R,5R)-3-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H28N6O3S/c1-3-5-6-18-15-12-16(20-17(19-15)27-7-4-2)23(22-21-12)11-8-10(9-24)13(25)14(11)26/h10-11,13-14,24-26H,3-9H2,1-2H3,(H,18,19,20)/t10-,11-,13-,14+/m1/s1
InChIKeyVEJDIHYHYBKHNO-OXHZDVMGSA-N
XLogP1.21
TPSA129.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,5R)-3-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol 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 (1R,2S,3R,5R)-3-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 20638786) is (1R,2S,3R,5R)-3-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol is CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is VEJDIHYHYBKHNO-OXHZDVMGSA-N. The full InChI is InChI=1S/C17H28N6O3S/c1-3-5-6-18-15-12-16(20-17(19-15)27-7-4-2)23(22-21-12)11-8-10(9-24)13(25)14(11)26/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 (1R,2S,3R,5R)-3-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 396.52 g/mol, XLogP of 1.21, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 20638786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).