bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-ethyl-3-methylbenzamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-7-methylnaphthalene-1-carboxamide);methane

C148H202N48O34+6 — CID 167652425

About bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-ethyl-3-methylbenzamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-7-methylnaphthalene-1-carboxamide);methane

bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-ethyl-3-methylbenzamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-7-methylnaphthalene-1-carboxamide);methane (PubChem CID 167652425) has the molecular formula C148H202N48O34+6 and a molecular weight of 3197.55 g/mol. Its IUPAC name is bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-ethyl-3-methylbenzamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-7-methylnaphthalene-1-carboxamide);methane.

Molecular Properties

• Compound Name: bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-ethyl-3-methylbenzamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-7-methylnaphthalene-1-carboxamide);methane
• PubChem CID: 167652425
• Molecular Formula: C148H202N48O34+6
• Molecular Weight: 3197.55 g/mol
• Exact Mass: 3195.55
• IUPAC Name: bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-ethyl-3-methylbenzamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-7-methylnaphthalene-1-carboxamide);methane
• SMILES: C.C.C.C.C.C.CC1(C)Oc2cccc(C(=O)NC3CN4C(N)=N[C@@H](CN5C(=O)CCC5=O)C5[NH+]=C(N)NC54C3(O)O)c2O1.CC1(C)Oc2cccc(C(=O)NC3CN4C(N)=N[C@@H](CN5C(=O)CCC5=O)C5[NH+]=C(N)NC54C3(O)O)c2O1.CCc1c(C)cccc1C(=O)NC1CN2C(N)=N[C@@H](CN3C(=O)CCC3=O)C3[NH+]=C(N)NC32C1(O)O.CCc1c(C)cccc1C(=O)NC1CN2C(N)=N[C@@H](CN3C(=O)CCC3=O)C3[NH+]=C(N)NC32C1(O)O.Cc1ccc2cccc(C(=O)NC3CN4C(N)=N[C@@H](CN5C(=O)CCC5=O)C5[NH+]=C(N)NC54C3(O)O)c2c1.Cc1ccc2cccc(C(=O)NC3CN4C(N)=N[C@@H](CN5C(=O)CCC5=O)C5[NH+]=C(N)NC54C3(O)O)c2c1
• InChI: InChI=1S/2C25H28N8O5.2C23H28N8O7.2C23H30N8O5.6CH4/c2*1-12-5-6-13-3-2-4-14(15(13)9-12)21(36)29-17-11-33-23(27)28-16(10-32-18(34)7-8-19(32)35)20-24(33,25(17,37)38)31-22(26)30-20;2*1-21(2)37-12-5-3-4-10(16(12)38-21)18(34)27-13-9-31-20(25)26-11(8-30-14(32)6-7-15(30)33)17-22(31,23(13,35)36)29-19(24)28-17;2*1-3-12-11(2)5-4-6-13(12)19(34)27-15-10-31-21(25)26-14(9-30-16(32)7-8-17(30)33)18-22(31,23(15,35)36)29-20(24)28-18;;;;;;/h2*2-6,9,16-17,20,37-38H,7-8,10-11H2,1H3,(H2,27,28)(H,29,36)(H3,26,30,31);2*3-5,11,13,17,35-36H,6-9H2,1-2H3,(H2,25,26)(H,27,34)(H3,24,28,29);2*4-6,14-15,18,35-36H,3,7-10H2,1-2H3,(H2,25,26)(H,27,34)(H3,24,28,29);6*1H4/p+6/t2*16-,17?,20?,24?;2*11-,13?,17?,22?;2*14-,15?,18?,22?;;;;;;/m000000....../s1
• InChIKey: QTQNWOCBMZHTKE-YEVUCBCGSA-T
• XLogP: -22.36
• TPSA: 1240.40 Ų
• H-Bond Donors: 42
• H-Bond Acceptors: 64
• Rotatable Bonds: 26
• Heavy Atoms: 230
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3197.55
LogP ≤ 5	-22.36
H-Bond Donors ≤ 5	42
H-Bond Acceptors ≤ 10	64

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-ethyl-3-methylbenzamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-7-methylnaphthalene-1-carboxamide);methane?

The IUPAC name of bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-ethyl-3-methylbenzamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-7-methylnaphthalene-1-carboxamide);methane (CID 167652425) is bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-ethyl-3-methylbenzamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-7-methylnaphthalene-1-carboxamide);methane.

What is the SMILES notation for bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-ethyl-3-methylbenzamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-7-methylnaphthalene-1-carboxamide);methane?

The canonical SMILES for bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-ethyl-3-methylbenzamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-7-methylnaphthalene-1-carboxamide);methane is C.C.C.C.C.C.CC1(C)Oc2cccc(C(=O)NC3CN4C(N)=N[C@@H](CN5C(=O)CCC5=O)C5[NH+]=C(N)NC54C3(O)O)c2O1.CC1(C)Oc2cccc(C(=O)NC3CN4C(N)=N[C@@H](CN5C(=O)CCC5=O)C5[NH+]=C(N)NC54C3(O)O)c2O1.CCc1c(C)cccc1C(=O)NC1CN2C(N)=N[C@@H](CN3C(=O)CCC3=O)C3[NH+]=C(N)NC32C1(O)O.CCc1c(C)cccc1C(=O)NC1CN2C(N)=N[C@@H](CN3C(=O)CCC3=O)C3[NH+]=C(N)NC32C1(O)O.Cc1ccc2cccc(C(=O)NC3CN4C(N)=N[C@@H](CN5C(=O)CCC5=O)C5[NH+]=C(N)NC54C3(O)O)c2c1.Cc1ccc2cccc(C(=O)NC3CN4C(N)=N[C@@H](CN5C(=O)CCC5=O)C5[NH+]=C(N)NC54C3(O)O)c2c1.

What is the InChIKey of bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-ethyl-3-methylbenzamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-7-methylnaphthalene-1-carboxamide);methane?

The InChIKey is QTQNWOCBMZHTKE-YEVUCBCGSA-T. The full InChI is InChI=1S/2C25H28N8O5.2C23H28N8O7.2C23H30N8O5.6CH4/c2*1-12-5-6-13-3-2-4-14(15(13)9-12)21(36)29-17-11-33-23(27)28-16(10-32-18(34)7-8-19(32)35)20-24(33,25(17,37)38)31-22(26)30-20;2*1-21(2)37-12-5-3-4-10(16(12)38-21)18(34)27-13-9-31-20(25)26-11(8-30-14(32)6-7-15(30)33)17-22(31,23(13,35)36)29-19(24)28-17;2*1-3-12-11(2)5-4-6-13(12)19(34)27-15-10-31-21(25)26-14(9-30-16(32)7-8-17(30)33)18-22(31,23(15,35)36)29-20(24)28-18;;;;;;/h2*2-6,9,16-17,20,37-38H,7-8,10-11H2,1H3,(H2,27,28)(H,29,36)(H3,26,30,31);2*3-5,11,13,17,35-36H,6-9H2,1-2H3,(H2,25,26)(H,27,34)(H3,24,28,29);2*4-6,14-15,18,35-36H,3,7-10H2,1-2H3,(H2,25,26)(H,27,34)(H3,24,28,29);6*1H4/p+6/t2*16-,17?,20?,24?;2*11-,13?,17?,22?;2*14-,15?,18?,22?;;;;;;/m000000....../s1.

What are the key properties of bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-ethyl-3-methylbenzamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-7-methylnaphthalene-1-carboxamide);methane?

bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-ethyl-3-methylbenzamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-7-methylnaphthalene-1-carboxamide);methane has a molecular weight of 3197.55 g/mol, XLogP of -22.36, 26 rotatable bonds, 42 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-ethyl-3-methylbenzamide);bis(N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-7-methylnaphthalene-1-carboxamide);methane is sourced from PubChem (CID 167652425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).