3-[7-(hexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxycyclopentane-1-carboxylic acid

C19H30N6O3S — CID 22115762

IUPAC3-[7-(hexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxycyclopentane-1-carboxylic acid
SMILESCCCCCCNc1nc(SCCC)nc2c1nnn2C1CC(C(=O)O)CC1O
InChIInChI=1S/C19H30N6O3S/c1-3-5-6-7-8-20-16-15-17(22-19(21-16)29-9-4-2)25(24-23-15)13-10-12(18(27)28)11-14(13)26/h12-14,26H,3-11H2,1-2H3,(H,27,28)(H,20,21,22)
InChIKeyFAVVMTDTSFUGRU-UHFFFAOYSA-N
MW422.56 g/mol
LogP3.11
Rot. Bonds11

About 3-[7-(hexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxycyclopentane-1-carboxylic acid

3-[7-(hexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxycyclopentane-1-carboxylic acid (PubChem CID 22115762) has the molecular formula C19H30N6O3S and a molecular weight of 422.56 g/mol. Its IUPAC name is 3-[7-(hexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[7-(hexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxycyclopentane-1-carboxylic acid
PubChem CID22115762
Molecular FormulaC19H30N6O3S
Molecular Weight422.56 g/mol
Exact Mass422.21
IUPAC Name3-[7-(hexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxycyclopentane-1-carboxylic acid
SMILESCCCCCCNc1nc(SCCC)nc2c1nnn2C1CC(C(=O)O)CC1O
InChIInChI=1S/C19H30N6O3S/c1-3-5-6-7-8-20-16-15-17(22-19(21-16)29-9-4-2)25(24-23-15)13-10-12(18(27)28)11-14(13)26/h12-14,26H,3-11H2,1-2H3,(H,27,28)(H,20,21,22)
InChIKeyFAVVMTDTSFUGRU-UHFFFAOYSA-N
XLogP3.11
TPSA126.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide
CID 9953334
(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 18717762
(1R,2S,3R,5R)-3-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 20638786
(1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide
CID 20690395
(1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 20690396
(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydroxycyclopentane-1-carboxamide
CID 20690414
4-[7-(Butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 21696838
(1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 70113434
(1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide
CID 70114180
(1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydroxycyclopentane-1-carboxamide
CID 70114952
(2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 70345642
(1S,3R,4R)-3-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxycyclopentane-1-carboxylic acid
CID 9865428

Frequently Asked Questions

What is the IUPAC name of 3-[7-(hexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxycyclopentane-1-carboxylic acid?
The IUPAC name of 3-[7-(hexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxycyclopentane-1-carboxylic acid (CID 22115762) is 3-[7-(hexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxycyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[7-(hexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxycyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[7-(hexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxycyclopentane-1-carboxylic acid is CCCCCCNc1nc(SCCC)nc2c1nnn2C1CC(C(=O)O)CC1O.
What is the InChIKey of 3-[7-(hexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxycyclopentane-1-carboxylic acid?
The InChIKey is FAVVMTDTSFUGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O3S/c1-3-5-6-7-8-20-16-15-17(22-19(21-16)29-9-4-2)25(24-23-15)13-10-12(18(27)28)11-14(13)26/h12-14,26H,3-11H2,1-2H3,(H,27,28)(H,20,21,22).
What are the key properties of 3-[7-(hexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxycyclopentane-1-carboxylic acid?
3-[7-(hexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxycyclopentane-1-carboxylic acid has a molecular weight of 422.56 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(hexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 22115762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).