1,2,3,4,5,6,8-heptaamino-7-methylxanthen-9-one

C14H17N7O2 — CID 163595031

IUPAC1,2,3,4,5,6,8-heptaamino-7-methylxanthen-9-one
SMILESCc1c(N)c(N)c2oc3c(N)c(N)c(N)c(N)c3c(=O)c2c1N
InChIInChI=1S/C14H17N7O2/c1-2-5(15)3-12(22)4-7(17)8(18)9(19)11(21)14(4)23-13(3)10(20)6(2)16/h15-21H2,1H3
InChIKeyGSRWPJXHULSGLQ-UHFFFAOYSA-N
MW315.34 g/mol
LogP0.33
Rot. Bonds

About 1,2,3,4,5,6,8-heptaamino-7-methylxanthen-9-one

1,2,3,4,5,6,8-heptaamino-7-methylxanthen-9-one (PubChem CID 163595031) has the molecular formula C14H17N7O2 and a molecular weight of 315.34 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptaamino-7-methylxanthen-9-one.

Molecular Properties

Compound Name1,2,3,4,5,6,8-heptaamino-7-methylxanthen-9-one
PubChem CID163595031
Molecular FormulaC14H17N7O2
Molecular Weight315.34 g/mol
Exact Mass315.14
IUPAC Name1,2,3,4,5,6,8-heptaamino-7-methylxanthen-9-one
SMILESCc1c(N)c(N)c2oc3c(N)c(N)c(N)c(N)c3c(=O)c2c1N
InChIInChI=1S/C14H17N7O2/c1-2-5(15)3-12(22)4-7(17)8(18)9(19)11(21)14(4)23-13(3)10(20)6(2)16/h15-21H2,1H3
InChIKeyGSRWPJXHULSGLQ-UHFFFAOYSA-N
XLogP0.33
TPSA212.35 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.34
LogP ≤ 50.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptaamino-7-methylxanthen-9-one?
The IUPAC name of 1,2,3,4,5,6,8-heptaamino-7-methylxanthen-9-one (CID 163595031) is 1,2,3,4,5,6,8-heptaamino-7-methylxanthen-9-one.
What is the SMILES notation for 1,2,3,4,5,6,8-heptaamino-7-methylxanthen-9-one?
The canonical SMILES for 1,2,3,4,5,6,8-heptaamino-7-methylxanthen-9-one is Cc1c(N)c(N)c2oc3c(N)c(N)c(N)c(N)c3c(=O)c2c1N.
What is the InChIKey of 1,2,3,4,5,6,8-heptaamino-7-methylxanthen-9-one?
The InChIKey is GSRWPJXHULSGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7O2/c1-2-5(15)3-12(22)4-7(17)8(18)9(19)11(21)14(4)23-13(3)10(20)6(2)16/h15-21H2,1H3.
What are the key properties of 1,2,3,4,5,6,8-heptaamino-7-methylxanthen-9-one?
1,2,3,4,5,6,8-heptaamino-7-methylxanthen-9-one has a molecular weight of 315.34 g/mol, XLogP of 0.33, 0 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,8-heptaamino-7-methylxanthen-9-one is sourced from PubChem (CID 163595031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).