[4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[2-[[1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]carbamate

C38H45N9O10 — CID 135271608

About [4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[2-[[1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]carbamate

[4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[2-[[1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]carbamate (PubChem CID 135271608) has the molecular formula C38H45N9O10 and a molecular weight of 787.83 g/mol. Its IUPAC name is [4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[2-[[1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: [4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[2-[[1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 135271608
• Molecular Formula: C38H45N9O10
• Molecular Weight: 787.83 g/mol
• Exact Mass: 787.33
• IUPAC Name: [4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[2-[[1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
• SMILES: COc1ccc(COc2ccc(CNc3ncnc4c3ncn4C3OC(COC(=O)NCC(=O)NC4CC(C)N(CC(N)=O)C4=O)C4OC(C)(C)OC43)cc2)cc1
• InChI: InChI=1S/C38H45N9O10/c1-21-13-26(35(50)46(21)16-28(39)48)45-29(49)15-41-37(51)54-18-27-31-32(57-38(2,3)56-31)36(55-27)47-20-44-30-33(42-19-43-34(30)47)40-14-22-5-11-25(12-6-22)53-17-23-7-9-24(52-4)10-8-23/h5-12,19-21,26-27,31-32,36H,13-18H2,1-4H3,(H2,39,48)(H,41,51)(H,45,49)(H,40,42,43)
• InChIKey: RDMHGBJFGJEHEE-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 232.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.83
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[2-[[1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of [4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[2-[[1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]carbamate (CID 135271608) is [4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[2-[[1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for [4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[2-[[1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for [4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[2-[[1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]carbamate is COc1ccc(COc2ccc(CNc3ncnc4c3ncn4C3OC(COC(=O)NCC(=O)NC4CC(C)N(CC(N)=O)C4=O)C4OC(C)(C)OC43)cc2)cc1.

What is the InChIKey of [4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[2-[[1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is RDMHGBJFGJEHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N9O10/c1-21-13-26(35(50)46(21)16-28(39)48)45-29(49)15-41-37(51)54-18-27-31-32(57-38(2,3)56-31)36(55-27)47-20-44-30-33(42-19-43-34(30)47)40-14-22-5-11-25(12-6-22)53-17-23-7-9-24(52-4)10-8-23/h5-12,19-21,26-27,31-32,36H,13-18H2,1-4H3,(H2,39,48)(H,41,51)(H,45,49)(H,40,42,43).

What are the key properties of [4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[2-[[1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]carbamate?

[4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[2-[[1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 787.83 g/mol, XLogP of 1.76, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[2-[[1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 135271608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).