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

C46H58Br2N10O11 — CID 161447562

About 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

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 (PubChem CID 161447562) has the molecular formula C46H58Br2N10O11 and a molecular weight of 1086.84 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161447562
• Molecular Formula: C46H58Br2N10O11
• Molecular Weight: 1086.84 g/mol
• Exact Mass: 1084.27
• IUPAC Name: 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
• SMILES: CCn1c(=O)c2c(nc(N[C@@H]3CCC[C@H]3O)n2Cc2ccc(OC)c(Br)c2)n(CCO)c1=O.CCn1c(=O)c2c(nc(N[C@@H]3CCC[C@H]3O)n2Cc2ccc(OC)c(Br)c2)n(CCOC(C)=O)c1=O
• InChI: InChI=1S/C24H30BrN5O6.C22H28BrN5O5/c1-4-28-22(33)20-21(29(24(28)34)10-11-36-14(2)31)27-23(26-17-6-5-7-18(17)32)30(20)13-15-8-9-19(35-3)16(25)12-15;1-3-26-20(31)18-19(27(9-10-29)22(26)32)25-21(24-15-5-4-6-16(15)30)28(18)12-13-7-8-17(33-2)14(23)11-13/h8-9,12,17-18,32H,4-7,10-11,13H2,1-3H3,(H,26,27);7-8,11,15-16,29-30H,3-6,9-10,12H2,1-2H3,(H,24,25)/t17-,18-;15-,16-/m11/s1
• InChIKey: WACAUXUNSCFTTG-QLLQEDKPSA-N
• XLogP: 3.60
• TPSA: 253.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1086.84
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCn1c(=O)c2c(nc(N[C@@H]3CCC[C@H]3O)n2Cc2ccc(OC)c(Br)c2)n(CCO)c1=O.CCn1c(=O)c2c(nc(N[C@@H]3CCC[C@H]3O)n2Cc2ccc(OC)c(Br)c2)n(CCOC(C)=O)c1=O.

What is the InChIKey of 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?

The InChIKey is WACAUXUNSCFTTG-QLLQEDKPSA-N. The full InChI is InChI=1S/C24H30BrN5O6.C22H28BrN5O5/c1-4-28-22(33)20-21(29(24(28)34)10-11-36-14(2)31)27-23(26-17-6-5-7-18(17)32)30(20)13-15-8-9-19(35-3)16(25)12-15;1-3-26-20(31)18-19(27(9-10-29)22(26)32)25-21(24-15-5-4-6-16(15)30)28(18)12-13-7-8-17(33-2)14(23)11-13/h8-9,12,17-18,32H,4-7,10-11,13H2,1-3H3,(H,26,27);7-8,11,15-16,29-30H,3-6,9-10,12H2,1-2H3,(H,24,25)/t17-,18-;15-,16-/m11/s1.

What are the key properties of 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?

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 has a molecular weight of 1086.84 g/mol, XLogP of 3.60, 17 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161447562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).