(1S,2S,3R,5S)-3-[7-(ethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

C16H26N6O4S — CID 163203099

IUPAC(1S,2S,3R,5S)-3-[7-(ethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
SMILESCCCSc1nc(NCC)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C16H26N6O4S/c1-3-7-27-16-18-14(17-4-2)11-15(19-16)22(21-20-11)9-8-10(26-6-5-23)13(25)12(9)24/h9-10,12-13,23-25H,3-8H2,1-2H3,(H,17,18,19)/t9-,10+,12+,13-/m1/s1
InChIKeyOWNGPYRQRPEVQC-RSLMWUCJSA-N
MW398.49 g/mol
LogP0.20
Rot. Bonds9

About (1S,2S,3R,5S)-3-[7-(ethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

(1S,2S,3R,5S)-3-[7-(ethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol (PubChem CID 163203099) has the molecular formula C16H26N6O4S and a molecular weight of 398.49 g/mol. Its IUPAC name is (1S,2S,3R,5S)-3-[7-(ethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3R,5S)-3-[7-(ethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
PubChem CID163203099
Molecular FormulaC16H26N6O4S
Molecular Weight398.49 g/mol
Exact Mass398.17
IUPAC Name(1S,2S,3R,5S)-3-[7-(ethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
SMILESCCCSc1nc(NCC)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C16H26N6O4S/c1-3-7-27-16-18-14(17-4-2)11-15(19-16)22(21-20-11)9-8-10(26-6-5-23)13(25)12(9)24/h9-10,12-13,23-25H,3-8H2,1-2H3,(H,17,18,19)/t9-,10+,12+,13-/m1/s1
InChIKeyOWNGPYRQRPEVQC-RSLMWUCJSA-N
XLogP0.20
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S)-3-[7-(ethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
The IUPAC name of (1S,2S,3R,5S)-3-[7-(ethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol (CID 163203099) is (1S,2S,3R,5S)-3-[7-(ethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2S,3R,5S)-3-[7-(ethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2S,3R,5S)-3-[7-(ethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol is CCCSc1nc(NCC)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (1S,2S,3R,5S)-3-[7-(ethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
The InChIKey is OWNGPYRQRPEVQC-RSLMWUCJSA-N. The full InChI is InChI=1S/C16H26N6O4S/c1-3-7-27-16-18-14(17-4-2)11-15(19-16)22(21-20-11)9-8-10(26-6-5-23)13(25)12(9)24/h9-10,12-13,23-25H,3-8H2,1-2H3,(H,17,18,19)/t9-,10+,12+,13-/m1/s1.
What are the key properties of (1S,2S,3R,5S)-3-[7-(ethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
(1S,2S,3R,5S)-3-[7-(ethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol has a molecular weight of 398.49 g/mol, XLogP of 0.20, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S)-3-[7-(ethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol is sourced from PubChem (CID 163203099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).