[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonic acid;3-(1H-indol-3-yl)propanoic acid

C30H44N7O13S3+ — CID 76902571

IUPAC[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonic acid;3-(1H-indol-3-yl)propanoic acid
SMILESC[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=C(O)CCc1c[nH]c2ccccc12.O=S(=O)(O)CCCCS(=O)(=O)O
InChIInChI=1S/C15H22N6O5S.C11H11NO2.C4H10O6S2/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;13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10;5-11(6,7)3-1-2-4-12(8,9)10/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);1-4,7,12H,5-6H2,(H,13,14);1-4H2,(H,5,6,7)(H,8,9,10)/p+1/t7-,8+,10+,11+,14+,27?;;/m0../s1
InChIKeyLXKDKLIGGSSQBC-NGKVPNEUSA-O
MW806.92 g/mol
LogP-0.19
Rot. Bonds15

About [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonic acid;3-(1H-indol-3-yl)propanoic acid

[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonic acid;3-(1H-indol-3-yl)propanoic acid (PubChem CID 76902571) has the molecular formula C30H44N7O13S3+ and a molecular weight of 806.92 g/mol. Its IUPAC name is [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonic acid;3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonic acid;3-(1H-indol-3-yl)propanoic acid
PubChem CID76902571
Molecular FormulaC30H44N7O13S3+
Molecular Weight806.92 g/mol
Exact Mass806.22
IUPAC Name[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonic acid;3-(1H-indol-3-yl)propanoic acid
SMILESC[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=C(O)CCc1c[nH]c2ccccc12.O=S(=O)(O)CCCCS(=O)(=O)O
InChIInChI=1S/C15H22N6O5S.C11H11NO2.C4H10O6S2/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;13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10;5-11(6,7)3-1-2-4-12(8,9)10/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);1-4,7,12H,5-6H2,(H,13,14);1-4H2,(H,5,6,7)(H,8,9,10)/p+1/t7-,8+,10+,11+,14+,27?;;/m0../s1
InChIKeyLXKDKLIGGSSQBC-NGKVPNEUSA-O
XLogP-0.19
TPSA344.46 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.92
LogP ≤ 5-0.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonic acid;3-(1H-indol-3-yl)propanoic acid with MolForge

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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;naphthalene-1-sulfonic acid;sulfate
CID 10055543
CID 173246457
CID 173246457
[(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
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;naphthalene-2-sulfonic acid;sulfate
CID 10055544
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
[(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
[(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
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
(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
2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfane
CID 173055504
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
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol
CID 118725233

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonic acid;3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonic acid;3-(1H-indol-3-yl)propanoic acid (CID 76902571) is [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonic acid;3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonic acid;3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonic acid;3-(1H-indol-3-yl)propanoic acid is C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=C(O)CCc1c[nH]c2ccccc12.O=S(=O)(O)CCCCS(=O)(=O)O.
What is the InChIKey of [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonic acid;3-(1H-indol-3-yl)propanoic acid?
The InChIKey is LXKDKLIGGSSQBC-NGKVPNEUSA-O. The full InChI is InChI=1S/C15H22N6O5S.C11H11NO2.C4H10O6S2/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;13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10;5-11(6,7)3-1-2-4-12(8,9)10/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);1-4,7,12H,5-6H2,(H,13,14);1-4H2,(H,5,6,7)(H,8,9,10)/p+1/t7-,8+,10+,11+,14+,27?;;/m0../s1.
What are the key properties of [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonic acid;3-(1H-indol-3-yl)propanoic acid?
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonic acid;3-(1H-indol-3-yl)propanoic acid has a molecular weight of 806.92 g/mol, XLogP of -0.19, 15 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonic acid;3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 76902571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).