(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[2-(methoxymethyl)butylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C23H32N6O4S — CID 122527755

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[2-(methoxymethyl)butylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCCC(CNc1nc(C)c(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)COC
InChIInChI=1S/C23H32N6O4S/c1-4-13(11-33-3)8-25-23-26-12(2)18(22-28-16-9-24-6-5-17(16)34-22)21(29-23)27-15-7-14(10-30)19(31)20(15)32/h5-6,9,13-15,19-20,30-32H,4,7-8,10-11H2,1-3H3,(H2,25,26,27,29)/t13?,14-,15-,19-,20+/m1/s1
InChIKeyWNVMWVRLUCWSFI-HPFPHHJOSA-N
MW488.61 g/mol
LogP2.06
Rot. Bonds10

About (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[2-(methoxymethyl)butylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[2-(methoxymethyl)butylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 122527755) has the molecular formula C23H32N6O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[2-(methoxymethyl)butylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[2-(methoxymethyl)butylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID122527755
Molecular FormulaC23H32N6O4S
Molecular Weight488.61 g/mol
Exact Mass488.22
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[2-(methoxymethyl)butylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCCC(CNc1nc(C)c(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)COC
InChIInChI=1S/C23H32N6O4S/c1-4-13(11-33-3)8-25-23-26-12(2)18(22-28-16-9-24-6-5-17(16)34-22)21(29-23)27-15-7-14(10-30)19(31)20(15)32/h5-6,9,13-15,19-20,30-32H,4,7-8,10-11H2,1-3H3,(H2,25,26,27,29)/t13?,14-,15-,19-,20+/m1/s1
InChIKeyWNVMWVRLUCWSFI-HPFPHHJOSA-N
XLogP2.06
TPSA145.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[2-(methoxymethyl)butylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[2-(methoxymethyl)butylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[2-(methoxymethyl)butylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 122527755) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[2-(methoxymethyl)butylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[2-(methoxymethyl)butylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[2-(methoxymethyl)butylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is CCC(CNc1nc(C)c(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)COC.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[2-(methoxymethyl)butylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is WNVMWVRLUCWSFI-HPFPHHJOSA-N. The full InChI is InChI=1S/C23H32N6O4S/c1-4-13(11-33-3)8-25-23-26-12(2)18(22-28-16-9-24-6-5-17(16)34-22)21(29-23)27-15-7-14(10-30)19(31)20(15)32/h5-6,9,13-15,19-20,30-32H,4,7-8,10-11H2,1-3H3,(H2,25,26,27,29)/t13?,14-,15-,19-,20+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[2-(methoxymethyl)butylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[2-(methoxymethyl)butylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 488.61 g/mol, XLogP of 2.06, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[2-(methoxymethyl)butylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 122527755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).