(1R,2S,3S,4S,5S)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-fluorocyclopentane-1,2,3-triol

C21H23F3N6O3S — CID 71607631

IUPAC(1R,2S,3S,4S,5S)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-fluorocyclopentane-1,2,3-triol
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H]3F)c2n1
InChIInChI=1S/C21H23F3N6O3S/c1-2-5-34-21-26-19(25-12-7-9(12)8-3-4-10(22)11(23)6-8)14-20(27-21)30(29-28-14)15-13(24)16(31)18(33)17(15)32/h3-4,6,9,12-13,15-18,31-33H,2,5,7H2,1H3,(H,25,26,27)/t9-,12+,13-,15+,16-,17-,18+/m0/s1
InChIKeyJLYCDVDEIUIVQR-VQGFLVHSSA-N
MW496.52 g/mol
LogP1.95
Rot. Bonds7

About (1R,2S,3S,4S,5S)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-fluorocyclopentane-1,2,3-triol

(1R,2S,3S,4S,5S)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-fluorocyclopentane-1,2,3-triol (PubChem CID 71607631) has the molecular formula C21H23F3N6O3S and a molecular weight of 496.52 g/mol. Its IUPAC name is (1R,2S,3S,4S,5S)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-fluorocyclopentane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3S,4S,5S)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-fluorocyclopentane-1,2,3-triol
PubChem CID71607631
Molecular FormulaC21H23F3N6O3S
Molecular Weight496.52 g/mol
Exact Mass496.15
IUPAC Name(1R,2S,3S,4S,5S)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-fluorocyclopentane-1,2,3-triol
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H]3F)c2n1
InChIInChI=1S/C21H23F3N6O3S/c1-2-5-34-21-26-19(25-12-7-9(12)8-3-4-10(22)11(23)6-8)14-20(27-21)30(29-28-14)15-13(24)16(31)18(33)17(15)32/h3-4,6,9,12-13,15-18,31-33H,2,5,7H2,1H3,(H,25,26,27)/t9-,12+,13-,15+,16-,17-,18+/m0/s1
InChIKeyJLYCDVDEIUIVQR-VQGFLVHSSA-N
XLogP1.95
TPSA129.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (1R,2S,3S,4S,5S)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-fluorocyclopentane-1,2,3-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,5S)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-fluorocyclopentane-1,2,3-triol?
The IUPAC name of (1R,2S,3S,4S,5S)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-fluorocyclopentane-1,2,3-triol (CID 71607631) is (1R,2S,3S,4S,5S)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-fluorocyclopentane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3S,4S,5S)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-fluorocyclopentane-1,2,3-triol?
The canonical SMILES for (1R,2S,3S,4S,5S)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-fluorocyclopentane-1,2,3-triol is CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H]3F)c2n1.
What is the InChIKey of (1R,2S,3S,4S,5S)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-fluorocyclopentane-1,2,3-triol?
The InChIKey is JLYCDVDEIUIVQR-VQGFLVHSSA-N. The full InChI is InChI=1S/C21H23F3N6O3S/c1-2-5-34-21-26-19(25-12-7-9(12)8-3-4-10(22)11(23)6-8)14-20(27-21)30(29-28-14)15-13(24)16(31)18(33)17(15)32/h3-4,6,9,12-13,15-18,31-33H,2,5,7H2,1H3,(H,25,26,27)/t9-,12+,13-,15+,16-,17-,18+/m0/s1.
What are the key properties of (1R,2S,3S,4S,5S)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-fluorocyclopentane-1,2,3-triol?
(1R,2S,3S,4S,5S)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-fluorocyclopentane-1,2,3-triol has a molecular weight of 496.52 g/mol, XLogP of 1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,5S)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-fluorocyclopentane-1,2,3-triol is sourced from PubChem (CID 71607631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).