2-amino-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid;7H-purin-6-amine

C11H19N7O5S — CID 87633644

IUPAC2-amino-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid;7H-purin-6-amine
SMILESNC(CO)C(=O)O.NC(CS)C(=O)O.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C5H5N5.C3H7NO3.C3H7NO2S/c6-4-3-5(9-1-7-3)10-2-8-4;4-2(1-5)3(6)7;4-2(1-7)3(5)6/h1-2H,(H3,6,7,8,9,10);2,5H,1,4H2,(H,6,7);2,7H,1,4H2,(H,5,6)
InChIKeyKXCFUJPVVPIDLD-UHFFFAOYSA-N
MW361.38 g/mol
LogP-2.35
Rot. Bonds4

About 2-amino-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid;7H-purin-6-amine

2-amino-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid;7H-purin-6-amine (PubChem CID 87633644) has the molecular formula C11H19N7O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-amino-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid;7H-purin-6-amine.

Molecular Properties

Compound Name2-amino-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid;7H-purin-6-amine
PubChem CID87633644
Molecular FormulaC11H19N7O5S
Molecular Weight361.38 g/mol
Exact Mass361.12
IUPAC Name2-amino-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid;7H-purin-6-amine
SMILESNC(CO)C(=O)O.NC(CS)C(=O)O.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C5H5N5.C3H7NO3.C3H7NO2S/c6-4-3-5(9-1-7-3)10-2-8-4;4-2(1-5)3(6)7;4-2(1-7)3(5)6/h1-2H,(H3,6,7,8,9,10);2,5H,1,4H2,(H,6,7);2,7H,1,4H2,(H,5,6)
InChIKeyKXCFUJPVVPIDLD-UHFFFAOYSA-N
XLogP-2.35
TPSA227.35 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.38
LogP ≤ 5-2.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-3-sulfanylpropanoic acid;7H-purin-6-amine
CID 174836451
2,6-diaminohexanoic acid;7H-purin-6-amine
CID 174798775
methanol;7H-purin-6-amine
CID 67194832
7H-purin-6-amine;hydrochloride
CID 169432832
CID 67796265
CID 67796265
dicopper;dioxidanium;tetrakis(7H-purin-6-amine)
CID 5231973
(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 87207256
2-amino-4-(7H-purin-6-yl)butanoic acid
CID 69404868
benzamide;7H-purin-6-amine
CID 66705736
sodium;2-hydroxypropanoate;7H-purin-6-amine
CID 175024161
octadecanoic acid;7H-purin-6-amine
CID 141436047
bis(7H-purin-6-amine);sulfate
CID 23616791

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid;7H-purin-6-amine?
The IUPAC name of 2-amino-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid;7H-purin-6-amine (CID 87633644) is 2-amino-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid;7H-purin-6-amine.
What is the SMILES notation for 2-amino-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid;7H-purin-6-amine?
The canonical SMILES for 2-amino-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid;7H-purin-6-amine is NC(CO)C(=O)O.NC(CS)C(=O)O.Nc1ncnc2nc[nH]c12.
What is the InChIKey of 2-amino-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid;7H-purin-6-amine?
The InChIKey is KXCFUJPVVPIDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5.C3H7NO3.C3H7NO2S/c6-4-3-5(9-1-7-3)10-2-8-4;4-2(1-5)3(6)7;4-2(1-7)3(5)6/h1-2H,(H3,6,7,8,9,10);2,5H,1,4H2,(H,6,7);2,7H,1,4H2,(H,5,6).
What are the key properties of 2-amino-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid;7H-purin-6-amine?
2-amino-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid;7H-purin-6-amine has a molecular weight of 361.38 g/mol, XLogP of -2.35, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid;7H-purin-6-amine is sourced from PubChem (CID 87633644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).