2-hydroxy-3-(6-imino-7H-purin-1-yl)propanoic acid

C8H9N5O3 — CID 136704244

IUPAC2-hydroxy-3-(6-imino-7H-purin-1-yl)propanoic acid
SMILES[H]/N=c1/c2[nH]cnc2ncn1CC(O)C(=O)O
InChIInChI=1S/C8H9N5O3/c9-6-5-7(11-2-10-5)12-3-13(6)1-4(14)8(15)16/h2-4,9,14H,1H2,(H,10,11)(H,15,16)/b9-6-
InChIKeyZAVOQPAISMNFCD-TWGQIWQCSA-N
MW223.19 g/mol
LogP-1.32
Rot. Bonds3

About 2-hydroxy-3-(6-imino-7H-purin-1-yl)propanoic acid

2-hydroxy-3-(6-imino-7H-purin-1-yl)propanoic acid (PubChem CID 136704244) has the molecular formula C8H9N5O3 and a molecular weight of 223.19 g/mol. Its IUPAC name is 2-hydroxy-3-(6-imino-7H-purin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(6-imino-7H-purin-1-yl)propanoic acid
PubChem CID136704244
Molecular FormulaC8H9N5O3
Molecular Weight223.19 g/mol
Exact Mass223.07
IUPAC Name2-hydroxy-3-(6-imino-7H-purin-1-yl)propanoic acid
SMILES[H]/N=c1/c2[nH]cnc2ncn1CC(O)C(=O)O
InChIInChI=1S/C8H9N5O3/c9-6-5-7(11-2-10-5)12-3-13(6)1-4(14)8(15)16/h2-4,9,14H,1H2,(H,10,11)(H,15,16)/b9-6-
InChIKeyZAVOQPAISMNFCD-TWGQIWQCSA-N
XLogP-1.32
TPSA127.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-(trideuterio(113C)methyl)-7H-purin-6-imine
CID 169443101
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(6-imino-7H-purin-1-yl)oxolane-3,4-diol
CID 135506513
(2R)-3-(6-imino-7H-purin-3-yl)propane-1,2-diol
CID 135839799
6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one;1-methyl-7H-purin-6-imine
CID 135815815
2-(7H-purin-6-yloxy)acetic acid
CID 114335218
[(2S,6S)-2-(6-imino-7H-purin-1-yl)-3,6-dihydro-2H-pyran-6-yl]methanol
CID 135856465
(3S,4R,6R)-4-amino-6-(6-imino-7H-purin-1-yl)oxan-3-ol
CID 136675495
[(3R,3aR,5R,6aR)-5-(6-imino-7H-purin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanol
CID 136715706
3-(1-amino-6-imino-7H-purin-2-yl)propan-1-ol
CID 141391153
1-butyl-7H-purine-6-thione
CID 3481028
3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid
CID 11230471
1-oxido-7H-purin-6-one
CID 71438070

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(6-imino-7H-purin-1-yl)propanoic acid?
The IUPAC name of 2-hydroxy-3-(6-imino-7H-purin-1-yl)propanoic acid (CID 136704244) is 2-hydroxy-3-(6-imino-7H-purin-1-yl)propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(6-imino-7H-purin-1-yl)propanoic acid?
The canonical SMILES for 2-hydroxy-3-(6-imino-7H-purin-1-yl)propanoic acid is [H]/N=c1/c2[nH]cnc2ncn1CC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-(6-imino-7H-purin-1-yl)propanoic acid?
The InChIKey is ZAVOQPAISMNFCD-TWGQIWQCSA-N. The full InChI is InChI=1S/C8H9N5O3/c9-6-5-7(11-2-10-5)12-3-13(6)1-4(14)8(15)16/h2-4,9,14H,1H2,(H,10,11)(H,15,16)/b9-6-.
What are the key properties of 2-hydroxy-3-(6-imino-7H-purin-1-yl)propanoic acid?
2-hydroxy-3-(6-imino-7H-purin-1-yl)propanoic acid has a molecular weight of 223.19 g/mol, XLogP of -1.32, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(6-imino-7H-purin-1-yl)propanoic acid is sourced from PubChem (CID 136704244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).