(2S,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)purin-9-yl]thiolane-2-carboxamide

C12H16N6O3S — CID 126726692

IUPAC(2S,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)purin-9-yl]thiolane-2-carboxamide
SMILESCNC(=O)[C@H]1S[C@@H](n2cnc3c(NC)ncnc32)C(O)C1O
InChIInChI=1S/C12H16N6O3S/c1-13-9-5-10(16-3-15-9)18(4-17-5)12-7(20)6(19)8(22-12)11(21)14-2/h3-4,6-8,12,19-20H,1-2H3,(H,14,21)(H,13,15,16)/t6?,7?,8-,12+/m0/s1
InChIKeyVTYLTHJPDKHLQM-WRDYVDRVSA-N
MW324.37 g/mol
LogP-1.05
Rot. Bonds3

About (2S,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)purin-9-yl]thiolane-2-carboxamide

(2S,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)purin-9-yl]thiolane-2-carboxamide (PubChem CID 126726692) has the molecular formula C12H16N6O3S and a molecular weight of 324.37 g/mol. Its IUPAC name is (2S,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)purin-9-yl]thiolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)purin-9-yl]thiolane-2-carboxamide
PubChem CID126726692
Molecular FormulaC12H16N6O3S
Molecular Weight324.37 g/mol
Exact Mass324.10
IUPAC Name(2S,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)purin-9-yl]thiolane-2-carboxamide
SMILESCNC(=O)[C@H]1S[C@@H](n2cnc3c(NC)ncnc32)C(O)C1O
InChIInChI=1S/C12H16N6O3S/c1-13-9-5-10(16-3-15-9)18(4-17-5)12-7(20)6(19)8(22-12)11(21)14-2/h3-4,6-8,12,19-20H,1-2H3,(H,14,21)(H,13,15,16)/t6?,7?,8-,12+/m0/s1
InChIKeyVTYLTHJPDKHLQM-WRDYVDRVSA-N
XLogP-1.05
TPSA125.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylthiolane-2-carboxamide
CID 142745689
5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methylthiolane-2-carboxamide
CID 53245158
N-cyclopropyl-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide
CID 75178558
(2S,3S,4R,5R)-N-[(3-fluorophenyl)methyl]-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide
CID 46226848
(2S,3S,4R,5R)-N-(cyclopropylmethyl)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide
CID 46226840
(1S,2S)-4-fluoro-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol
CID 67798034
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol
CID 91593184
tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite
CID 24832760
(2R,3R,4S,5S)-2-[6-(methylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 134229802
(1S,2S)-4-chloro-3-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol
CID 67795855
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23279502

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)purin-9-yl]thiolane-2-carboxamide?
The IUPAC name of (2S,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)purin-9-yl]thiolane-2-carboxamide (CID 126726692) is (2S,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)purin-9-yl]thiolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)purin-9-yl]thiolane-2-carboxamide?
The canonical SMILES for (2S,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)purin-9-yl]thiolane-2-carboxamide is CNC(=O)[C@H]1S[C@@H](n2cnc3c(NC)ncnc32)C(O)C1O.
What is the InChIKey of (2S,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)purin-9-yl]thiolane-2-carboxamide?
The InChIKey is VTYLTHJPDKHLQM-WRDYVDRVSA-N. The full InChI is InChI=1S/C12H16N6O3S/c1-13-9-5-10(16-3-15-9)18(4-17-5)12-7(20)6(19)8(22-12)11(21)14-2/h3-4,6-8,12,19-20H,1-2H3,(H,14,21)(H,13,15,16)/t6?,7?,8-,12+/m0/s1.
What are the key properties of (2S,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)purin-9-yl]thiolane-2-carboxamide?
(2S,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)purin-9-yl]thiolane-2-carboxamide has a molecular weight of 324.37 g/mol, XLogP of -1.05, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)purin-9-yl]thiolane-2-carboxamide is sourced from PubChem (CID 126726692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).