7-[(3-bromo-4-hydroxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)purine-2,6-dione

C21H26BrN5O5 — CID 10118237

IUPAC7-[(3-bromo-4-hydroxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(N[C@@H]3CCC[C@H]3O)n2Cc2ccc(O)c(Br)c2)n(CCO)c1=O
InChIInChI=1S/C21H26BrN5O5/c1-2-25-19(31)17-18(26(8-9-28)21(25)32)24-20(23-14-4-3-5-16(14)30)27(17)11-12-6-7-15(29)13(22)10-12/h6-7,10,14,16,28-30H,2-5,8-9,11H2,1H3,(H,23,24)/t14-,16-/m1/s1
InChIKeyHDWRHYIKFNMTED-GDBMZVCRSA-N
MW508.37 g/mol
LogP1.21
Rot. Bonds7

About 7-[(3-bromo-4-hydroxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)purine-2,6-dione

7-[(3-bromo-4-hydroxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)purine-2,6-dione (PubChem CID 10118237) has the molecular formula C21H26BrN5O5 and a molecular weight of 508.37 g/mol. Its IUPAC name is 7-[(3-bromo-4-hydroxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromo-4-hydroxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)purine-2,6-dione
PubChem CID10118237
Molecular FormulaC21H26BrN5O5
Molecular Weight508.37 g/mol
Exact Mass507.11
IUPAC Name7-[(3-bromo-4-hydroxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(N[C@@H]3CCC[C@H]3O)n2Cc2ccc(O)c(Br)c2)n(CCO)c1=O
InChIInChI=1S/C21H26BrN5O5/c1-2-25-19(31)17-18(26(8-9-28)21(25)32)24-20(23-14-4-3-5-16(14)30)27(17)11-12-6-7-15(29)13(22)10-12/h6-7,10,14,16,28-30H,2-5,8-9,11H2,1H3,(H,23,24)/t14-,16-/m1/s1
InChIKeyHDWRHYIKFNMTED-GDBMZVCRSA-N
XLogP1.21
TPSA134.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.37
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[(3-bromo-4-hydroxyphenyl)methyl]-1,3-diethyl-8-[[(1R,2S)-2-hydroxycyclohexyl]amino]purine-2,6-dione
CID 58959722
1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 11453558
2-[7-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2,6-dioxopurin-3-yl]ethyl acetate;7-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)purine-2,6-dione
CID 161447562
7-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethyl-8-[(2-hydroxycyclohexyl)amino]purine-2,6-dione
CID 23527076
2-bromo-4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide;4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide
CID 157288058
2-chloro-4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide;4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide
CID 159690731
1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129268805
4-[[8-[(1,1-dioxothian-4-yl)amino]-1,3-diethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide
CID 11685090
7-benzyl-8-(cyclopentylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione
CID 23527099
7-benzyl-8-(cyclohexylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione
CID 11611568
9-benzyl-2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1,8-dimethylpurin-6-one
CID 10807987
(1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid
CID 145335932

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromo-4-hydroxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)purine-2,6-dione?
The IUPAC name of 7-[(3-bromo-4-hydroxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)purine-2,6-dione (CID 10118237) is 7-[(3-bromo-4-hydroxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)purine-2,6-dione.
What is the SMILES notation for 7-[(3-bromo-4-hydroxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)purine-2,6-dione?
The canonical SMILES for 7-[(3-bromo-4-hydroxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)purine-2,6-dione is CCn1c(=O)c2c(nc(N[C@@H]3CCC[C@H]3O)n2Cc2ccc(O)c(Br)c2)n(CCO)c1=O.
What is the InChIKey of 7-[(3-bromo-4-hydroxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)purine-2,6-dione?
The InChIKey is HDWRHYIKFNMTED-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H26BrN5O5/c1-2-25-19(31)17-18(26(8-9-28)21(25)32)24-20(23-14-4-3-5-16(14)30)27(17)11-12-6-7-15(29)13(22)10-12/h6-7,10,14,16,28-30H,2-5,8-9,11H2,1H3,(H,23,24)/t14-,16-/m1/s1.
What are the key properties of 7-[(3-bromo-4-hydroxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)purine-2,6-dione?
7-[(3-bromo-4-hydroxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)purine-2,6-dione has a molecular weight of 508.37 g/mol, XLogP of 1.21, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromo-4-hydroxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)purine-2,6-dione is sourced from PubChem (CID 10118237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).