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

C16H27N7O2S — CID 20638505

IUPAC(1S,2R,3S,5R)-3-amino-5-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
SMILESCCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](N)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H27N7O2S/c1-3-5-6-18-14-11-15(20-16(19-14)26-7-4-2)23(22-21-11)10-8-9(17)12(24)13(10)25/h9-10,12-13,24-25H,3-8,17H2,1-2H3,(H,18,19,20)/t9-,10+,12+,13-/m0/s1
InChIKeyNYSLDXRDFXCTAL-YGNMPJRFSA-N
MW381.51 g/mol
LogP0.93
Rot. Bonds8

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

(1S,2R,3S,5R)-3-amino-5-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol (PubChem CID 20638505) has the molecular formula C16H27N7O2S and a molecular weight of 381.51 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-amino-5-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-amino-5-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
PubChem CID20638505
Molecular FormulaC16H27N7O2S
Molecular Weight381.51 g/mol
Exact Mass381.19
IUPAC Name(1S,2R,3S,5R)-3-amino-5-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
SMILESCCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](N)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H27N7O2S/c1-3-5-6-18-14-11-15(20-16(19-14)26-7-4-2)23(22-21-11)10-8-9(17)12(24)13(10)25/h9-10,12-13,24-25H,3-8,17H2,1-2H3,(H,18,19,20)/t9-,10+,12+,13-/m0/s1
InChIKeyNYSLDXRDFXCTAL-YGNMPJRFSA-N
XLogP0.93
TPSA135.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-amino-5-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-amino-5-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol (CID 20638505) is (1S,2R,3S,5R)-3-amino-5-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5R)-3-amino-5-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-amino-5-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol is CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](N)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3S,5R)-3-amino-5-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol?
The InChIKey is NYSLDXRDFXCTAL-YGNMPJRFSA-N. The full InChI is InChI=1S/C16H27N7O2S/c1-3-5-6-18-14-11-15(20-16(19-14)26-7-4-2)23(22-21-11)10-8-9(17)12(24)13(10)25/h9-10,12-13,24-25H,3-8,17H2,1-2H3,(H,18,19,20)/t9-,10+,12+,13-/m0/s1.
What are the key properties of (1S,2R,3S,5R)-3-amino-5-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-amino-5-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol has a molecular weight of 381.51 g/mol, XLogP of 0.93, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-amino-5-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 20638505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).