2-amino-1,2-bis(hydroxymethyl)-3H-pteridin-4-one

C8H11N5O3 — CID 54150985

IUPAC2-amino-1,2-bis(hydroxymethyl)-3H-pteridin-4-one
SMILESNC1(CO)NC(=O)c2nccnc2N1CO
InChIInChI=1S/C8H11N5O3/c9-8(3-14)12-7(16)5-6(13(8)4-15)11-2-1-10-5/h1-2,14-15H,3-4,9H2,(H,12,16)
InChIKeyOHSJWMYJQJZWIG-UHFFFAOYSA-N
MW225.21 g/mol
LogP-2.42
Rot. Bonds2

About 2-amino-1,2-bis(hydroxymethyl)-3H-pteridin-4-one

2-amino-1,2-bis(hydroxymethyl)-3H-pteridin-4-one (PubChem CID 54150985) has the molecular formula C8H11N5O3 and a molecular weight of 225.21 g/mol. Its IUPAC name is 2-amino-1,2-bis(hydroxymethyl)-3H-pteridin-4-one.

Molecular Properties

Compound Name2-amino-1,2-bis(hydroxymethyl)-3H-pteridin-4-one
PubChem CID54150985
Molecular FormulaC8H11N5O3
Molecular Weight225.21 g/mol
Exact Mass225.09
IUPAC Name2-amino-1,2-bis(hydroxymethyl)-3H-pteridin-4-one
SMILESNC1(CO)NC(=O)c2nccnc2N1CO
InChIInChI=1S/C8H11N5O3/c9-8(3-14)12-7(16)5-6(13(8)4-15)11-2-1-10-5/h1-2,14-15H,3-4,9H2,(H,12,16)
InChIKeyOHSJWMYJQJZWIG-UHFFFAOYSA-N
XLogP-2.42
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 5-2.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1,2-bis(hydroxymethyl)-3H-pteridin-4-one?
The IUPAC name of 2-amino-1,2-bis(hydroxymethyl)-3H-pteridin-4-one (CID 54150985) is 2-amino-1,2-bis(hydroxymethyl)-3H-pteridin-4-one.
What is the SMILES notation for 2-amino-1,2-bis(hydroxymethyl)-3H-pteridin-4-one?
The canonical SMILES for 2-amino-1,2-bis(hydroxymethyl)-3H-pteridin-4-one is NC1(CO)NC(=O)c2nccnc2N1CO.
What is the InChIKey of 2-amino-1,2-bis(hydroxymethyl)-3H-pteridin-4-one?
The InChIKey is OHSJWMYJQJZWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O3/c9-8(3-14)12-7(16)5-6(13(8)4-15)11-2-1-10-5/h1-2,14-15H,3-4,9H2,(H,12,16).
What are the key properties of 2-amino-1,2-bis(hydroxymethyl)-3H-pteridin-4-one?
2-amino-1,2-bis(hydroxymethyl)-3H-pteridin-4-one has a molecular weight of 225.21 g/mol, XLogP of -2.42, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,2-bis(hydroxymethyl)-3H-pteridin-4-one is sourced from PubChem (CID 54150985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).