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

C23H28F2N6O5S — CID 71607634

IUPAC(1S,2S,3S,4R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2,4-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](OCCO)[C@@H]3O)c2n1
InChIInChI=1S/C23H28F2N6O5S/c1-2-7-37-23-27-21(26-14-9-11(14)10-3-4-12(24)13(25)8-10)15-22(28-23)31(30-29-15)16-17(33)19(35)20(18(16)34)36-6-5-32/h3-4,8,11,14,16-20,32-35H,2,5-7,9H2,1H3,(H,26,27,28)/t11-,14+,16-,17-,18+,19-,20-/m0/s1
InChIKeyVSUYQYJCUQYWIB-QIIUYWKJSA-N
MW538.58 g/mol
LogP0.98
Rot. Bonds10

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

(1S,2S,3S,4R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2,4-triol (PubChem CID 71607634) has the molecular formula C23H28F2N6O5S and a molecular weight of 538.58 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2,4-triol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2,4-triol
PubChem CID71607634
Molecular FormulaC23H28F2N6O5S
Molecular Weight538.58 g/mol
Exact Mass538.18
IUPAC Name(1S,2S,3S,4R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2,4-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](OCCO)[C@@H]3O)c2n1
InChIInChI=1S/C23H28F2N6O5S/c1-2-7-37-23-27-21(26-14-9-11(14)10-3-4-12(24)13(25)8-10)15-22(28-23)31(30-29-15)16-17(33)19(35)20(18(16)34)36-6-5-32/h3-4,8,11,14,16-20,32-35H,2,5-7,9H2,1H3,(H,26,27,28)/t11-,14+,16-,17-,18+,19-,20-/m0/s1
InChIKeyVSUYQYJCUQYWIB-QIIUYWKJSA-N
XLogP0.98
TPSA158.67 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2,4-triol?
The IUPAC name of (1S,2S,3S,4R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2,4-triol (CID 71607634) is (1S,2S,3S,4R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2,4-triol.
What is the SMILES notation for (1S,2S,3S,4R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2,4-triol?
The canonical SMILES for (1S,2S,3S,4R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2,4-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](OCCO)[C@@H]3O)c2n1.
What is the InChIKey of (1S,2S,3S,4R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2,4-triol?
The InChIKey is VSUYQYJCUQYWIB-QIIUYWKJSA-N. The full InChI is InChI=1S/C23H28F2N6O5S/c1-2-7-37-23-27-21(26-14-9-11(14)10-3-4-12(24)13(25)8-10)15-22(28-23)31(30-29-15)16-17(33)19(35)20(18(16)34)36-6-5-32/h3-4,8,11,14,16-20,32-35H,2,5-7,9H2,1H3,(H,26,27,28)/t11-,14+,16-,17-,18+,19-,20-/m0/s1.
What are the key properties of (1S,2S,3S,4R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2,4-triol?
(1S,2S,3S,4R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2,4-triol has a molecular weight of 538.58 g/mol, XLogP of 0.98, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2,4-triol is sourced from PubChem (CID 71607634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).