CID 173246457

C17H26LiN6O7S — CID 173246457

IUPAC—
SMILESCC(=O)[O-].C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Li]
InChIInChI=1S/C15H22N6O5S.C2H4O2.Li/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;1-2(3)4;/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);1H3,(H,3,4);/t7-,8+,10+,11+,14+,27?;;/m0../s1
InChIKeyZEVLAEKMMJQYGG-NGKVPNEUSA-N
MW465.44 g/mol
LogP-3.55
Rot. Bonds7

About CID 173246457

CID 173246457 (PubChem CID 173246457) has the molecular formula C17H26LiN6O7S and a molecular weight of 465.44 g/mol.

Molecular Properties

Compound NameCID 173246457
PubChem CID173246457
Molecular FormulaC17H26LiN6O7S
Molecular Weight465.44 g/mol
Exact Mass465.17
IUPAC Name—
SMILESCC(=O)[O-].C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Li]
InChIInChI=1S/C15H22N6O5S.C2H4O2.Li/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;1-2(3)4;/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);1H3,(H,3,4);/t7-,8+,10+,11+,14+,27?;;/m0../s1
InChIKeyZEVLAEKMMJQYGG-NGKVPNEUSA-N
XLogP-3.55
TPSA222.76 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.44
LogP ≤ 5-3.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;dihydrogen phosphate
CID 24821833
2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfane
CID 173055504
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate;[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium
CID 172744245
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;3-(4-hydroxyphenyl)-2-oxopropanoate
CID 172697841
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;benzene-1,2-disulfonic acid
CID 10349144
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(3S)-3-carboxy-3-(fluoroamino)propyl]-methylsulfanium
CID 172767117
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(trideuteriomethyl)sulfanium;hydrogen sulfate;sulfuric acid
CID 163409018
magnesium;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;hydrogen sulfate;hydrate
CID 25135317
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;4-methylbenzenesulfonic acid;sulfuric acid
CID 10258921
2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfo hydrogen sulfate
CID 87839102
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;hydrogen sulfate;4-methylbenzenesulfonic acid
CID 90473497
bis(2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate);butane-1,4-disulfonate
CID 91669606

Frequently Asked Questions

What is the IUPAC name of CID 173246457?
The IUPAC name of CID 173246457 (CID 173246457) is not available.
What is the SMILES notation for CID 173246457?
The canonical SMILES for CID 173246457 is CC(=O)[O-].C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Li].
What is the InChIKey of CID 173246457?
The InChIKey is ZEVLAEKMMJQYGG-NGKVPNEUSA-N. The full InChI is InChI=1S/C15H22N6O5S.C2H4O2.Li/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;1-2(3)4;/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);1H3,(H,3,4);/t7-,8+,10+,11+,14+,27?;;/m0../s1.
What are the key properties of CID 173246457?
CID 173246457 has a molecular weight of 465.44 g/mol, XLogP of -3.55, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173246457 is sourced from PubChem (CID 173246457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).