2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetic acid

C12H14N4O3 — CID 53213201

IUPAC2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetic acid
SMILESO=C(O)Cn1cnc2c(nc3n2CCCCC3)c1=O
InChIInChI=1S/C12H14N4O3/c17-9(18)6-15-7-13-11-10(12(15)19)14-8-4-2-1-3-5-16(8)11/h7H,1-6H2,(H,17,18)
InChIKeyYBXOVUAVHWTEPO-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.40
Rot. Bonds2

About 2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetic acid

2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetic acid (PubChem CID 53213201) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetic acid
PubChem CID53213201
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetic acid
SMILESO=C(O)Cn1cnc2c(nc3n2CCCCC3)c1=O
InChIInChI=1S/C12H14N4O3/c17-9(18)6-15-7-13-11-10(12(15)19)14-8-4-2-1-3-5-16(8)11/h7H,1-6H2,(H,17,18)
InChIKeyYBXOVUAVHWTEPO-UHFFFAOYSA-N
XLogP0.40
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetic acid?
The IUPAC name of 2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetic acid (CID 53213201) is 2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetic acid.
What is the SMILES notation for 2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetic acid?
The canonical SMILES for 2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetic acid is O=C(O)Cn1cnc2c(nc3n2CCCCC3)c1=O.
What is the InChIKey of 2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetic acid?
The InChIKey is YBXOVUAVHWTEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c17-9(18)6-15-7-13-11-10(12(15)19)14-8-4-2-1-3-5-16(8)11/h7H,1-6H2,(H,17,18).
What are the key properties of 2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetic acid?
2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetic acid has a molecular weight of 262.27 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetic acid is sourced from PubChem (CID 53213201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).