(E)-3-[(1R,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]prop-2-enoic acid

C19H28N6O4S — CID 11812162

IUPAC(E)-3-[(1R,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]prop-2-enoic acid
SMILESCCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](/C=C/C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H28N6O4S/c1-3-5-8-20-17-14-18(22-19(21-17)30-9-4-2)25(24-23-14)12-10-11(6-7-13(26)27)15(28)16(12)29/h6-7,11-12,15-16,28-29H,3-5,8-10H2,1-2H3,(H,26,27)(H,20,21,22)/b7-6+/t11-,12+,15+,16-/m0/s1
InChIKeyOPRXGAAUYAMCGC-HVDVDUFWSA-N
MW436.54 g/mol
LogP1.86
Rot. Bonds10

About (E)-3-[(1R,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]prop-2-enoic acid

(E)-3-[(1R,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]prop-2-enoic acid (PubChem CID 11812162) has the molecular formula C19H28N6O4S and a molecular weight of 436.54 g/mol. Its IUPAC name is (E)-3-[(1R,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(1R,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]prop-2-enoic acid
PubChem CID11812162
Molecular FormulaC19H28N6O4S
Molecular Weight436.54 g/mol
Exact Mass436.19
IUPAC Name(E)-3-[(1R,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]prop-2-enoic acid
SMILESCCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](/C=C/C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H28N6O4S/c1-3-5-8-20-17-14-18(22-19(21-17)30-9-4-2)25(24-23-14)12-10-11(6-7-13(26)27)15(28)16(12)29/h6-7,11-12,15-16,28-29H,3-5,8-10H2,1-2H3,(H,26,27)(H,20,21,22)/b7-6+/t11-,12+,15+,16-/m0/s1
InChIKeyOPRXGAAUYAMCGC-HVDVDUFWSA-N
XLogP1.86
TPSA146.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1R,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(1R,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]prop-2-enoic acid (CID 11812162) is (E)-3-[(1R,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(1R,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(1R,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]prop-2-enoic acid is CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](/C=C/C(=O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of (E)-3-[(1R,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]prop-2-enoic acid?
The InChIKey is OPRXGAAUYAMCGC-HVDVDUFWSA-N. The full InChI is InChI=1S/C19H28N6O4S/c1-3-5-8-20-17-14-18(22-19(21-17)30-9-4-2)25(24-23-14)12-10-11(6-7-13(26)27)15(28)16(12)29/h6-7,11-12,15-16,28-29H,3-5,8-10H2,1-2H3,(H,26,27)(H,20,21,22)/b7-6+/t11-,12+,15+,16-/m0/s1.
What are the key properties of (E)-3-[(1R,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]prop-2-enoic acid?
(E)-3-[(1R,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]prop-2-enoic acid has a molecular weight of 436.54 g/mol, XLogP of 1.86, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1R,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]prop-2-enoic acid is sourced from PubChem (CID 11812162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).