(1S,2R,3S,4R)-4-[7-(cyclopropylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide

C16H23N7O3S — CID 20690441

IUPAC(1S,2R,3S,4R)-4-[7-(cyclopropylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide
SMILESCCCSc1nc(NC2CC2)c2nnn([C@@H]3C[C@H](C(N)=O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C16H23N7O3S/c1-2-5-27-16-19-14(18-7-3-4-7)10-15(20-16)23(22-21-10)9-6-8(13(17)26)11(24)12(9)25/h7-9,11-12,24-25H,2-6H2,1H3,(H2,17,26)(H,18,19,20)/t8-,9+,11+,12-/m0/s1
InChIKeyFLBHZSHHWPYRHG-SPFNVWMYSA-N
MW393.47 g/mol
LogP0.07
Rot. Bonds7

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

(1S,2R,3S,4R)-4-[7-(cyclopropylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide (PubChem CID 20690441) has the molecular formula C16H23N7O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is (1S,2R,3S,4R)-4-[7-(cyclopropylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R)-4-[7-(cyclopropylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide
PubChem CID20690441
Molecular FormulaC16H23N7O3S
Molecular Weight393.47 g/mol
Exact Mass393.16
IUPAC Name(1S,2R,3S,4R)-4-[7-(cyclopropylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide
SMILESCCCSc1nc(NC2CC2)c2nnn([C@@H]3C[C@H](C(N)=O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C16H23N7O3S/c1-2-5-27-16-19-14(18-7-3-4-7)10-15(20-16)23(22-21-10)9-6-8(13(17)26)11(24)12(9)25/h7-9,11-12,24-25H,2-6H2,1H3,(H2,17,26)(H,18,19,20)/t8-,9+,11+,12-/m0/s1
InChIKeyFLBHZSHHWPYRHG-SPFNVWMYSA-N
XLogP0.07
TPSA152.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-4-[7-(cyclopropylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide?
The IUPAC name of (1S,2R,3S,4R)-4-[7-(cyclopropylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide (CID 20690441) is (1S,2R,3S,4R)-4-[7-(cyclopropylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S,4R)-4-[7-(cyclopropylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide?
The canonical SMILES for (1S,2R,3S,4R)-4-[7-(cyclopropylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide is CCCSc1nc(NC2CC2)c2nnn([C@@H]3C[C@H](C(N)=O)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (1S,2R,3S,4R)-4-[7-(cyclopropylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide?
The InChIKey is FLBHZSHHWPYRHG-SPFNVWMYSA-N. The full InChI is InChI=1S/C16H23N7O3S/c1-2-5-27-16-19-14(18-7-3-4-7)10-15(20-16)23(22-21-10)9-6-8(13(17)26)11(24)12(9)25/h7-9,11-12,24-25H,2-6H2,1H3,(H2,17,26)(H,18,19,20)/t8-,9+,11+,12-/m0/s1.
What are the key properties of (1S,2R,3S,4R)-4-[7-(cyclopropylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide?
(1S,2R,3S,4R)-4-[7-(cyclopropylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 0.07, 7 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-(cyclopropylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide is sourced from PubChem (CID 20690441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).