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

C24H30F2N6O5S — CID 71264539

IUPAC(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,3-dihydroxypropoxy)cyclopentane-1,2-diol
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCC(O)CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C24H30F2N6O5S/c1-2-5-38-24-28-22(27-16-7-13(16)11-3-4-14(25)15(26)6-11)19-23(29-24)32(31-30-19)17-8-18(21(36)20(17)35)37-10-12(34)9-33/h3-4,6,12-13,16-18,20-21,33-36H,2,5,7-10H2,1H3,(H,27,28,29)/t12?,13-,16+,17+,18-,20-,21+/m0/s1
InChIKeyPDKXOVMOLXKMOG-HRXYOTLZSA-N
MW552.60 g/mol
LogP1.37
Rot. Bonds11

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

(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,3-dihydroxypropoxy)cyclopentane-1,2-diol (PubChem CID 71264539) has the molecular formula C24H30F2N6O5S and a molecular weight of 552.60 g/mol. Its IUPAC name is (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,3-dihydroxypropoxy)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,3-dihydroxypropoxy)cyclopentane-1,2-diol
PubChem CID71264539
Molecular FormulaC24H30F2N6O5S
Molecular Weight552.60 g/mol
Exact Mass552.20
IUPAC Name(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,3-dihydroxypropoxy)cyclopentane-1,2-diol
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCC(O)CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C24H30F2N6O5S/c1-2-5-38-24-28-22(27-16-7-13(16)11-3-4-14(25)15(26)6-11)19-23(29-24)32(31-30-19)17-8-18(21(36)20(17)35)37-10-12(34)9-33/h3-4,6,12-13,16-18,20-21,33-36H,2,5,7-10H2,1H3,(H,27,28,29)/t12?,13-,16+,17+,18-,20-,21+/m0/s1
InChIKeyPDKXOVMOLXKMOG-HRXYOTLZSA-N
XLogP1.37
TPSA158.67 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,3-dihydroxypropoxy)cyclopentane-1,2-diol?
The IUPAC name of (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,3-dihydroxypropoxy)cyclopentane-1,2-diol (CID 71264539) is (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,3-dihydroxypropoxy)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,3-dihydroxypropoxy)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,3-dihydroxypropoxy)cyclopentane-1,2-diol is CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCC(O)CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,3-dihydroxypropoxy)cyclopentane-1,2-diol?
The InChIKey is PDKXOVMOLXKMOG-HRXYOTLZSA-N. The full InChI is InChI=1S/C24H30F2N6O5S/c1-2-5-38-24-28-22(27-16-7-13(16)11-3-4-14(25)15(26)6-11)19-23(29-24)32(31-30-19)17-8-18(21(36)20(17)35)37-10-12(34)9-33/h3-4,6,12-13,16-18,20-21,33-36H,2,5,7-10H2,1H3,(H,27,28,29)/t12?,13-,16+,17+,18-,20-,21+/m0/s1.
What are the key properties of (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,3-dihydroxypropoxy)cyclopentane-1,2-diol?
(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,3-dihydroxypropoxy)cyclopentane-1,2-diol has a molecular weight of 552.60 g/mol, XLogP of 1.37, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2,3-dihydroxypropoxy)cyclopentane-1,2-diol is sourced from PubChem (CID 71264539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).