[(2S,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylsulfanium chloride

C13H20ClN5O3S — CID 25231313

IUPAC[(2S,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylsulfanium chloride
SMILESCc1nc2c(N)ncnc2n1[C@@H]1O[C@H](C[S+](C)C)[C@@H](O)[C@H]1O.[Cl-]
InChIInChI=1S/C13H20N5O3S.ClH/c1-6-17-8-11(14)15-5-16-12(8)18(6)13-10(20)9(19)7(21-13)4-22(2)3;/h5,7,9-10,13,19-20H,4H2,1-3H3,(H2,14,15,16);1H/q+1;/p-1/t7-,9-,10-,13-;/m1./s1
InChIKeyFBACGEDKRWBDKI-AZUPYXJKSA-M
MW361.86 g/mol
LogP-3.78
Rot. Bonds3

About [(2S,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylsulfanium chloride

[(2S,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylsulfanium chloride (PubChem CID 25231313) has the molecular formula C13H20ClN5O3S and a molecular weight of 361.86 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylsulfanium chloride.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylsulfanium chloride
PubChem CID25231313
Molecular FormulaC13H20ClN5O3S
Molecular Weight361.86 g/mol
Exact Mass361.10
IUPAC Name[(2S,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylsulfanium chloride
SMILESCc1nc2c(N)ncnc2n1[C@@H]1O[C@H](C[S+](C)C)[C@@H](O)[C@H]1O.[Cl-]
InChIInChI=1S/C13H20N5O3S.ClH/c1-6-17-8-11(14)15-5-16-12(8)18(6)13-10(20)9(19)7(21-13)4-22(2)3;/h5,7,9-10,13,19-20H,4H2,1-3H3,(H2,14,15,16);1H/q+1;/p-1/t7-,9-,10-,13-;/m1./s1
InChIKeyFBACGEDKRWBDKI-AZUPYXJKSA-M
XLogP-3.78
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.86
LogP ≤ 5-3.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[[2-(methylamino)ethylamino]methyl]oxolane-3,4-diol
CID 25233766
[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 50916646
(2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[2-hydroxy-2-[2-(methylamino)ethylamino]ethyl]oxolane-3,4-diol
CID 25181594
N-[[[(2R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]formamide
CID 87180592
2-[[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]acetohydrazide
CID 25183746
(3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59070010
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
1-[(4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 163850095
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
(2R,5R)-2-(6-amino-8-phenylpurin-9-yl)-5-(methylaminomethyl)oxolane-3,4-diol
CID 66855798
(2R,3R,4S,5R)-2-(6-amino-8-cyclopentylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54375008

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylsulfanium chloride?
The IUPAC name of [(2S,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylsulfanium chloride (CID 25231313) is [(2S,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylsulfanium chloride.
What is the SMILES notation for [(2S,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylsulfanium chloride?
The canonical SMILES for [(2S,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylsulfanium chloride is Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](C[S+](C)C)[C@@H](O)[C@H]1O.[Cl-].
What is the InChIKey of [(2S,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylsulfanium chloride?
The InChIKey is FBACGEDKRWBDKI-AZUPYXJKSA-M. The full InChI is InChI=1S/C13H20N5O3S.ClH/c1-6-17-8-11(14)15-5-16-12(8)18(6)13-10(20)9(19)7(21-13)4-22(2)3;/h5,7,9-10,13,19-20H,4H2,1-3H3,(H2,14,15,16);1H/q+1;/p-1/t7-,9-,10-,13-;/m1./s1.
What are the key properties of [(2S,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylsulfanium chloride?
[(2S,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylsulfanium chloride has a molecular weight of 361.86 g/mol, XLogP of -3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylsulfanium chloride is sourced from PubChem (CID 25231313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).