[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3-hydroxypropyl] 4-phenylmethoxybenzoate

C24H24N4O6 — CID 70482088

IUPAC[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3-hydroxypropyl] 4-phenylmethoxybenzoate
SMILESCn1c(=O)c2[nH]c(C(O)CCOC(=O)c3ccc(OCc4ccccc4)cc3)nc2n(C)c1=O
InChIInChI=1S/C24H24N4O6/c1-27-21-19(22(30)28(2)24(27)32)25-20(26-21)18(29)12-13-33-23(31)16-8-10-17(11-9-16)34-14-15-6-4-3-5-7-15/h3-11,18,29H,12-14H2,1-2H3,(H,25,26)
InChIKeyMGXMCYGFHCVOEY-UHFFFAOYSA-N
MW464.48 g/mol
LogP1.82
Rot. Bonds8

About [3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3-hydroxypropyl] 4-phenylmethoxybenzoate

[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3-hydroxypropyl] 4-phenylmethoxybenzoate (PubChem CID 70482088) has the molecular formula C24H24N4O6 and a molecular weight of 464.48 g/mol. Its IUPAC name is [3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3-hydroxypropyl] 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3-hydroxypropyl] 4-phenylmethoxybenzoate
PubChem CID70482088
Molecular FormulaC24H24N4O6
Molecular Weight464.48 g/mol
Exact Mass464.17
IUPAC Name[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3-hydroxypropyl] 4-phenylmethoxybenzoate
SMILESCn1c(=O)c2[nH]c(C(O)CCOC(=O)c3ccc(OCc4ccccc4)cc3)nc2n(C)c1=O
InChIInChI=1S/C24H24N4O6/c1-27-21-19(22(30)28(2)24(27)32)25-20(26-21)18(29)12-13-33-23(31)16-8-10-17(11-9-16)34-14-15-6-4-3-5-7-15/h3-11,18,29H,12-14H2,1-2H3,(H,25,26)
InChIKeyMGXMCYGFHCVOEY-UHFFFAOYSA-N
XLogP1.82
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3-hydroxypropyl] 4-phenylmethoxybenzoate?
The IUPAC name of [3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3-hydroxypropyl] 4-phenylmethoxybenzoate (CID 70482088) is [3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3-hydroxypropyl] 4-phenylmethoxybenzoate.
What is the SMILES notation for [3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3-hydroxypropyl] 4-phenylmethoxybenzoate?
The canonical SMILES for [3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3-hydroxypropyl] 4-phenylmethoxybenzoate is Cn1c(=O)c2[nH]c(C(O)CCOC(=O)c3ccc(OCc4ccccc4)cc3)nc2n(C)c1=O.
What is the InChIKey of [3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3-hydroxypropyl] 4-phenylmethoxybenzoate?
The InChIKey is MGXMCYGFHCVOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6/c1-27-21-19(22(30)28(2)24(27)32)25-20(26-21)18(29)12-13-33-23(31)16-8-10-17(11-9-16)34-14-15-6-4-3-5-7-15/h3-11,18,29H,12-14H2,1-2H3,(H,25,26).
What are the key properties of [3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3-hydroxypropyl] 4-phenylmethoxybenzoate?
[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3-hydroxypropyl] 4-phenylmethoxybenzoate has a molecular weight of 464.48 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3-hydroxypropyl] 4-phenylmethoxybenzoate is sourced from PubChem (CID 70482088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).