(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid

C17H26N6O4S — CID 18717762

IUPAC(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid
SMILESCCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H26N6O4S/c1-3-5-6-18-14-11-15(20-17(19-14)28-7-4-2)23(22-21-11)10-8-9(16(26)27)12(24)13(10)25/h9-10,12-13,24-25H,3-8H2,1-2H3,(H,26,27)(H,18,19,20)/t9-,10+,12+,13-/m0/s1
InChIKeyXMZOFCZOKSCKQV-YGNMPJRFSA-N
MW410.50 g/mol
LogP1.30
Rot. Bonds9

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

(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid (PubChem CID 18717762) has the molecular formula C17H26N6O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid
PubChem CID18717762
Molecular FormulaC17H26N6O4S
Molecular Weight410.50 g/mol
Exact Mass410.17
IUPAC Name(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid
SMILESCCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H26N6O4S/c1-3-5-6-18-14-11-15(20-17(19-14)28-7-4-2)23(22-21-11)10-8-9(16(26)27)12(24)13(10)25/h9-10,12-13,24-25H,3-8H2,1-2H3,(H,26,27)(H,18,19,20)/t9-,10+,12+,13-/m0/s1
InChIKeyXMZOFCZOKSCKQV-YGNMPJRFSA-N
XLogP1.30
TPSA146.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.30
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,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid (CID 18717762) is (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid is CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](C(=O)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]-2,3-dihydroxycyclopentane-1-carboxylic acid?
The InChIKey is XMZOFCZOKSCKQV-YGNMPJRFSA-N. The full InChI is InChI=1S/C17H26N6O4S/c1-3-5-6-18-14-11-15(20-17(19-14)28-7-4-2)23(22-21-11)10-8-9(16(26)27)12(24)13(10)25/h9-10,12-13,24-25H,3-8H2,1-2H3,(H,26,27)(H,18,19,20)/t9-,10+,12+,13-/m0/s1.
What are the key properties of (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid?
(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid has a molecular weight of 410.50 g/mol, XLogP of 1.30, 9 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]-2,3-dihydroxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 18717762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).