3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol;dihydrochloride

C18H16Cl2N6O2 — CID 18455700

IUPAC3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol;dihydrochloride
SMILESCl.Cl.Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIInChI=1S/C18H14N6O2.2ClH/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9;;/h1-8,25-26H,(H4,19,20,22,23,24);2*1H
InChIKeyKPWPCVAPVQRIRP-UHFFFAOYSA-N
MW419.27 g/mol
LogP3.17
Rot. Bonds2

About 3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol;dihydrochloride

3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol;dihydrochloride (PubChem CID 18455700) has the molecular formula C18H16Cl2N6O2 and a molecular weight of 419.27 g/mol. Its IUPAC name is 3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol;dihydrochloride
PubChem CID18455700
Molecular FormulaC18H16Cl2N6O2
Molecular Weight419.27 g/mol
Exact Mass418.07
IUPAC Name3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol;dihydrochloride
SMILESCl.Cl.Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIInChI=1S/C18H14N6O2.2ClH/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9;;/h1-8,25-26H,(H4,19,20,22,23,24);2*1H
InChIKeyKPWPCVAPVQRIRP-UHFFFAOYSA-N
XLogP3.17
TPSA144.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol;dihydrochloride?
The IUPAC name of 3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol;dihydrochloride (CID 18455700) is 3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol;dihydrochloride.
What is the SMILES notation for 3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol;dihydrochloride?
The canonical SMILES for 3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol;dihydrochloride is Cl.Cl.Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1.
What is the InChIKey of 3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol;dihydrochloride?
The InChIKey is KPWPCVAPVQRIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2.2ClH/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9;;/h1-8,25-26H,(H4,19,20,22,23,24);2*1H.
What are the key properties of 3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol;dihydrochloride?
3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol;dihydrochloride has a molecular weight of 419.27 g/mol, XLogP of 3.17, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol;dihydrochloride is sourced from PubChem (CID 18455700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).