2-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxyphenyl]acetic acid

C16H21N5O3 — CID 169375099

IUPAC2-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxyphenyl]acetic acid
SMILESNC1=NC2(CCCCC2)N(c2cc(CC(=O)O)ccc2O)C(N)=N1
InChIInChI=1S/C16H21N5O3/c17-14-19-15(18)21(16(20-14)6-2-1-3-7-16)11-8-10(9-13(23)24)4-5-12(11)22/h4-5,8,22H,1-3,6-7,9H2,(H,23,24)(H4,17,18,19,20)
InChIKeyINQZZSGUTDWQDG-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.13
Rot. Bonds3

About 2-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxyphenyl]acetic acid

2-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxyphenyl]acetic acid (PubChem CID 169375099) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxyphenyl]acetic acid
PubChem CID169375099
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name2-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxyphenyl]acetic acid
SMILESNC1=NC2(CCCCC2)N(c2cc(CC(=O)O)ccc2O)C(N)=N1
InChIInChI=1S/C16H21N5O3/c17-14-19-15(18)21(16(20-14)6-2-1-3-7-16)11-8-10(9-13(23)24)4-5-12(11)22/h4-5,8,22H,1-3,6-7,9H2,(H,23,24)(H4,17,18,19,20)
InChIKeyINQZZSGUTDWQDG-UHFFFAOYSA-N
XLogP1.13
TPSA137.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxyphenyl]acetic acid (CID 169375099) is 2-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxyphenyl]acetic acid is NC1=NC2(CCCCC2)N(c2cc(CC(=O)O)ccc2O)C(N)=N1.
What is the InChIKey of 2-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxyphenyl]acetic acid?
The InChIKey is INQZZSGUTDWQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c17-14-19-15(18)21(16(20-14)6-2-1-3-7-16)11-8-10(9-13(23)24)4-5-12(11)22/h4-5,8,22H,1-3,6-7,9H2,(H,23,24)(H4,17,18,19,20).
What are the key properties of 2-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxyphenyl]acetic acid?
2-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxyphenyl]acetic acid has a molecular weight of 331.38 g/mol, XLogP of 1.13, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 169375099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).