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

C22H29N5O5 — CID 11453558

IUPAC1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(N[C@@H]3CCC[C@H]3O)n2Cc2ccc(OC)cc2)n(CCO)c1=O
InChIInChI=1S/C22H29N5O5/c1-3-25-20(30)18-19(26(11-12-28)22(25)31)24-21(23-16-5-4-6-17(16)29)27(18)13-14-7-9-15(32-2)10-8-14/h7-10,16-17,28-29H,3-6,11-13H2,1-2H3,(H,23,24)/t16-,17-/m1/s1
InChIKeyXHAMSNVJMLCQGQ-IAGOWNOFSA-N
MW443.50 g/mol
LogP0.75
Rot. Bonds8

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

1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione (PubChem CID 11453558) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
PubChem CID11453558
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Name1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(N[C@@H]3CCC[C@H]3O)n2Cc2ccc(OC)cc2)n(CCO)c1=O
InChIInChI=1S/C22H29N5O5/c1-3-25-20(30)18-19(26(11-12-28)22(25)31)24-21(23-16-5-4-6-17(16)29)27(18)13-14-7-9-15(32-2)10-8-14/h7-10,16-17,28-29H,3-6,11-13H2,1-2H3,(H,23,24)/t16-,17-/m1/s1
InChIKeyXHAMSNVJMLCQGQ-IAGOWNOFSA-N
XLogP0.75
TPSA123.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[(3-bromo-4-hydroxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)purine-2,6-dione
CID 10118237
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
7-[(3-bromo-4-hydroxyphenyl)methyl]-1,3-diethyl-8-[[(1R,2S)-2-hydroxycyclohexyl]amino]purine-2,6-dione
CID 58959722
1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129268805
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
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
8-(2-bicyclo[2.2.1]heptanylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 11589609
8-(cyclopentylamino)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione
CID 11625150
1,3-bis(cyclopropylmethyl)-8-[[4-hydroxy-3-(hydroxymethyl)butyl]amino]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 70079564
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The IUPAC name of 1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione (CID 11453558) is 1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione is CCn1c(=O)c2c(nc(N[C@@H]3CCC[C@H]3O)n2Cc2ccc(OC)cc2)n(CCO)c1=O.
What is the InChIKey of 1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The InChIKey is XHAMSNVJMLCQGQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H29N5O5/c1-3-25-20(30)18-19(26(11-12-28)22(25)31)24-21(23-16-5-4-6-17(16)29)27(18)13-14-7-9-15(32-2)10-8-14/h7-10,16-17,28-29H,3-6,11-13H2,1-2H3,(H,23,24)/t16-,17-/m1/s1.
What are the key properties of 1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione has a molecular weight of 443.50 g/mol, XLogP of 0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 11453558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).