(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl acetate

C9H13N5O3 — CID 135532307

IUPAC(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl acetate
SMILESCC(=O)OCC1CNc2nc(N)[nH]c(=O)c2N1
InChIInChI=1S/C9H13N5O3/c1-4(15)17-3-5-2-11-7-6(12-5)8(16)14-9(10)13-7/h5,12H,2-3H2,1H3,(H4,10,11,13,14,16)
InChIKeyJNSTZHHEVBUBLW-UHFFFAOYSA-N
MW239.23 g/mol
LogP-0.88
Rot. Bonds2

About (2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl acetate

(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl acetate (PubChem CID 135532307) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is (2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl acetate.

Molecular Properties

Compound Name(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl acetate
PubChem CID135532307
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl acetate
SMILESCC(=O)OCC1CNc2nc(N)[nH]c(=O)c2N1
InChIInChI=1S/C9H13N5O3/c1-4(15)17-3-5-2-11-7-6(12-5)8(16)14-9(10)13-7/h5,12H,2-3H2,1H3,(H4,10,11,13,14,16)
InChIKeyJNSTZHHEVBUBLW-UHFFFAOYSA-N
XLogP-0.88
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

7-Amino-3,3A,4,5-tetrahydro-8H-2-oxa-5,6,8,9B-tetraaza-cyclopenta[A]naphthalene-1,9-dione
CID 135449023
5,6-Cyclic-Tetrahydropteridine
CID 135509077
5,6,7,8-Tetrahydropterin-6-carboxylate
CID 135911924
2-amino-6-[(2-methylpropan-2-yl)oxymethyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
CID 135998859
2-amino-6-(propoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
CID 135998861
2-amino-6-(butoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
CID 135998862
2-amino-6-(methoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
CID 135998863
2-amino-6-(propan-2-yloxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
CID 135998866
2-amino-6-(ethoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
CID 135998867
2-amino-6-(2-methoxyethoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
CID 135998855
2-amino-6-(pentoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
CID 135998857
2-amino-6-(2-methylpropoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
CID 135998864

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl acetate?
The IUPAC name of (2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl acetate (CID 135532307) is (2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl acetate.
What is the SMILES notation for (2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl acetate?
The canonical SMILES for (2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl acetate is CC(=O)OCC1CNc2nc(N)[nH]c(=O)c2N1.
What is the InChIKey of (2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl acetate?
The InChIKey is JNSTZHHEVBUBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c1-4(15)17-3-5-2-11-7-6(12-5)8(16)14-9(10)13-7/h5,12H,2-3H2,1H3,(H4,10,11,13,14,16).
What are the key properties of (2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl acetate?
(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl acetate has a molecular weight of 239.23 g/mol, XLogP of -0.88, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl acetate is sourced from PubChem (CID 135532307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).