6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid

C13H17N5O3 — CID 158588014

IUPAC6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid
SMILESCC(CCCc1cnc2nc(N)[nH]c(=O)c2n1)CC(=O)O
InChIInChI=1S/C13H17N5O3/c1-7(5-9(19)20)3-2-4-8-6-15-11-10(16-8)12(21)18-13(14)17-11/h6-7H,2-5H2,1H3,(H,19,20)(H3,14,15,17,18,21)
InChIKeyKXCPPVAHBWNSTA-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.73
Rot. Bonds6

About 6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid

6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid (PubChem CID 158588014) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid.

Molecular Properties

Compound Name6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid
PubChem CID158588014
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid
SMILESCC(CCCc1cnc2nc(N)[nH]c(=O)c2n1)CC(=O)O
InChIInChI=1S/C13H17N5O3/c1-7(5-9(19)20)3-2-4-8-6-15-11-10(16-8)12(21)18-13(14)17-11/h6-7H,2-5H2,1H3,(H,19,20)(H3,14,15,17,18,21)
InChIKeyKXCPPVAHBWNSTA-UHFFFAOYSA-N
XLogP0.73
TPSA134.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-6-(3-hydroxypropyl)-3H-pteridin-4-one
CID 137234292
2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one
CID 163537979
2-amino-6-(2-phenylethyl)-3H-pteridin-4-one
CID 135840208
(2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-(methylamino)-5-oxopentanoic acid
CID 157384366
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-1-carboxypropan-2-yl]amino]-5-oxopentanoic acid
CID 136591426
ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate
CID 135692615
2-amino-6-[4-[4-[2-ethyl-2-[(6-ethyl-6-hydroxy-5-oxooctan-2-yl)amino]butanoyl]phenyl]butyl]-3H-pteridin-4-one
CID 137062302
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 136766503
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 135415773
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 135932484
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid?
The IUPAC name of 6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid (CID 158588014) is 6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid.
What is the SMILES notation for 6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid?
The canonical SMILES for 6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid is CC(CCCc1cnc2nc(N)[nH]c(=O)c2n1)CC(=O)O.
What is the InChIKey of 6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid?
The InChIKey is KXCPPVAHBWNSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-7(5-9(19)20)3-2-4-8-6-15-11-10(16-8)12(21)18-13(14)17-11/h6-7H,2-5H2,1H3,(H,19,20)(H3,14,15,17,18,21).
What are the key properties of 6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid?
6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid has a molecular weight of 291.31 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid is sourced from PubChem (CID 158588014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).