cis-(3R,5R)-3-(hydroxymethyl)-3-methyl-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]cyclopentane-1,2-diol

C14H21N5O3S — CID 166106691

IUPACcis-(3R,5R)-3-(hydroxymethyl)-3-methyl-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]cyclopentane-1,2-diol
SMILESCNc1nc(SC)nc2c1ncn2[C@@H]1C[C@](C)(CO)C(O)C1O
InChIInChI=1S/C14H21N5O3S/c1-14(5-20)4-7(9(21)10(14)22)19-6-16-8-11(15-2)17-13(23-3)18-12(8)19/h6-7,9-10,20-22H,4-5H2,1-3H3,(H,15,17,18)/t7-,9?,10?,14-/m1/s1
InChIKeyLBOBNMNJCRDWCU-SMDQVTJXSA-N
MW339.42 g/mol
LogP0.26
Rot. Bonds4

About cis-(3R,5R)-3-(hydroxymethyl)-3-methyl-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]cyclopentane-1,2-diol

cis-(3R,5R)-3-(hydroxymethyl)-3-methyl-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]cyclopentane-1,2-diol (PubChem CID 166106691) has the molecular formula C14H21N5O3S and a molecular weight of 339.42 g/mol. Its IUPAC name is cis-(3R,5R)-3-(hydroxymethyl)-3-methyl-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(3R,5R)-3-(hydroxymethyl)-3-methyl-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]cyclopentane-1,2-diol
PubChem CID166106691
Molecular FormulaC14H21N5O3S
Molecular Weight339.42 g/mol
Exact Mass339.14
IUPAC Namecis-(3R,5R)-3-(hydroxymethyl)-3-methyl-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]cyclopentane-1,2-diol
SMILESCNc1nc(SC)nc2c1ncn2[C@@H]1C[C@](C)(CO)C(O)C1O
InChIInChI=1S/C14H21N5O3S/c1-14(5-20)4-7(9(21)10(14)22)19-6-16-8-11(15-2)17-13(23-3)18-12(8)19/h6-7,9-10,20-22H,4-5H2,1-3H3,(H,15,17,18)/t7-,9?,10?,14-/m1/s1
InChIKeyLBOBNMNJCRDWCU-SMDQVTJXSA-N
XLogP0.26
TPSA116.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze cis-(3R,5R)-3-(hydroxymethyl)-3-methyl-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]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

Related Compounds

(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 169201674
(1R,2S,3R,5R)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol
CID 102512363
[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]urea
CID 175601056
4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol
CID 175623500
(2R,3R,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165879
(2R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbutylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 66721798
(2R,3R,4S,5R)-2-[2-dodecylsulfanyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102501687
4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]amino]butane-1,2,3-triol
CID 166485144
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-3-methylbut-2-enyl)amino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 175881739
2-[6-(methylamino)-2-methylsulfanylpurin-9-yl]ethyl 2,2-dimethylpropanoate
CID 44601098
trans-(1S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide
CID 174067120
2-(hydroxymethyl)-5-[2-methylsulfanyl-6-[[4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enyl]amino]purin-9-yl]oxolane-3,4-diol
CID 131637359

Frequently Asked Questions

What is the IUPAC name of cis-(3R,5R)-3-(hydroxymethyl)-3-methyl-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]cyclopentane-1,2-diol?
The IUPAC name of cis-(3R,5R)-3-(hydroxymethyl)-3-methyl-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]cyclopentane-1,2-diol (CID 166106691) is cis-(3R,5R)-3-(hydroxymethyl)-3-methyl-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]cyclopentane-1,2-diol.
What is the SMILES notation for cis-(3R,5R)-3-(hydroxymethyl)-3-methyl-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]cyclopentane-1,2-diol?
The canonical SMILES for cis-(3R,5R)-3-(hydroxymethyl)-3-methyl-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]cyclopentane-1,2-diol is CNc1nc(SC)nc2c1ncn2[C@@H]1C[C@](C)(CO)C(O)C1O.
What is the InChIKey of cis-(3R,5R)-3-(hydroxymethyl)-3-methyl-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]cyclopentane-1,2-diol?
The InChIKey is LBOBNMNJCRDWCU-SMDQVTJXSA-N. The full InChI is InChI=1S/C14H21N5O3S/c1-14(5-20)4-7(9(21)10(14)22)19-6-16-8-11(15-2)17-13(23-3)18-12(8)19/h6-7,9-10,20-22H,4-5H2,1-3H3,(H,15,17,18)/t7-,9?,10?,14-/m1/s1.
What are the key properties of cis-(3R,5R)-3-(hydroxymethyl)-3-methyl-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]cyclopentane-1,2-diol?
cis-(3R,5R)-3-(hydroxymethyl)-3-methyl-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]cyclopentane-1,2-diol has a molecular weight of 339.42 g/mol, XLogP of 0.26, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,5R)-3-(hydroxymethyl)-3-methyl-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 166106691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).