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

C21H24F2N6O4S — CID 71607553

IUPAC(1S,2S,3S,4S)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3,4-tetrol
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn(C3[C@H](O)[C@H](O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C21H24F2N6O4S/c1-2-5-34-21-25-19(24-12-7-9(12)8-3-4-10(22)11(23)6-8)13-20(26-21)29(28-27-13)14-15(30)17(32)18(33)16(14)31/h3-4,6,9,12,14-18,30-33H,2,5,7H2,1H3,(H,24,25,26)/t9-,12+,15-,16-,17-,18-/m0/s1
InChIKeyJRAHGLNTLSHYGH-BMCBOHOYSA-N
MW494.52 g/mol
LogP0.97
Rot. Bonds7

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

(1S,2S,3S,4S)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3,4-tetrol (PubChem CID 71607553) has the molecular formula C21H24F2N6O4S and a molecular weight of 494.52 g/mol. Its IUPAC name is (1S,2S,3S,4S)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1S,2S,3S,4S)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3,4-tetrol
PubChem CID71607553
Molecular FormulaC21H24F2N6O4S
Molecular Weight494.52 g/mol
Exact Mass494.15
IUPAC Name(1S,2S,3S,4S)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3,4-tetrol
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn(C3[C@H](O)[C@H](O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C21H24F2N6O4S/c1-2-5-34-21-25-19(24-12-7-9(12)8-3-4-10(22)11(23)6-8)13-20(26-21)29(28-27-13)14-15(30)17(32)18(33)16(14)31/h3-4,6,9,12,14-18,30-33H,2,5,7H2,1H3,(H,24,25,26)/t9-,12+,15-,16-,17-,18-/m0/s1
InChIKeyJRAHGLNTLSHYGH-BMCBOHOYSA-N
XLogP0.97
TPSA149.44 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3,4-tetrol?
The IUPAC name of (1S,2S,3S,4S)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3,4-tetrol (CID 71607553) is (1S,2S,3S,4S)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3,4-tetrol.
What is the SMILES notation for (1S,2S,3S,4S)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3,4-tetrol?
The canonical SMILES for (1S,2S,3S,4S)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3,4-tetrol is CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn(C3[C@H](O)[C@H](O)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (1S,2S,3S,4S)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3,4-tetrol?
The InChIKey is JRAHGLNTLSHYGH-BMCBOHOYSA-N. The full InChI is InChI=1S/C21H24F2N6O4S/c1-2-5-34-21-25-19(24-12-7-9(12)8-3-4-10(22)11(23)6-8)13-20(26-21)29(28-27-13)14-15(30)17(32)18(33)16(14)31/h3-4,6,9,12,14-18,30-33H,2,5,7H2,1H3,(H,24,25,26)/t9-,12+,15-,16-,17-,18-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3,4-tetrol?
(1S,2S,3S,4S)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3,4-tetrol has a molecular weight of 494.52 g/mol, XLogP of 0.97, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3,4-tetrol is sourced from PubChem (CID 71607553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).