[(3aS,4S,8R,9S,10aS)-2,6-diamino-8-(chloromethyl)-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4,8-diethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] benzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] N-phenylcarbamate

C94H138ClN31O22+10 — CID 161319120

About [(3aS,4S,8R,9S,10aS)-2,6-diamino-8-(chloromethyl)-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4,8-diethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] benzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] N-phenylcarbamate

[(3aS,4S,8R,9S,10aS)-2,6-diamino-8-(chloromethyl)-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4,8-diethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] benzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] N-phenylcarbamate (PubChem CID 161319120) has the molecular formula C94H138ClN31O22+10 and a molecular weight of 2089.79 g/mol. Its IUPAC name is [(3aS,4S,8R,9S,10aS)-2,6-diamino-8-(chloromethyl)-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4,8-diethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] benzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [(3aS,4S,8R,9S,10aS)-2,6-diamino-8-(chloromethyl)-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4,8-diethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] benzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] N-phenylcarbamate
• PubChem CID: 161319120
• Molecular Formula: C94H138ClN31O22+10
• Molecular Weight: 2089.79 g/mol
• Exact Mass: 2088.03
• IUPAC Name: [(3aS,4S,8R,9S,10aS)-2,6-diamino-8-(chloromethyl)-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4,8-diethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] benzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] N-phenylcarbamate
• SMILES: CC[C@@H]1NC(N)=[N+]2[C@@H](C)[C@H](OC(=O)Nc3ccccc3)C(O)(O)[C@@]23NC(N)=[NH+][C@@H]13.CC[C@@H]1NC(N)=[N+]2[C@@H](CCl)[C@H](OC(=O)c3ccc(C)cc3)C(O)(O)[C@@]23NC(N)=[NH+][C@@H]13.CC[C@@H]1NC(N)=[N+]2[C@@H](CO)[C@H](OC(=O)c3ccc(C)cc3)C(O)(O)[C@@]23NC(N)=[NH+][C@@H]13.CC[C@@H]1NC(N)=[N+]2[C@H](CC)[C@H](OC(=O)c3ccccc3)C(O)(O)[C@@]23NC(N)=[NH+][C@@H]13.CC[C@@H]1NC(N)=[N+]2[C@H](CO)[C@H](OC(=O)c3ccc(C)cc3)C(O)(O)[C@@]23NC(N)=[NH+][C@@H]13
• InChI: InChI=1S/C19H25ClN6O4.2C19H26N6O5.C19H26N6O4.C18H25N7O4/c1-3-11-13-18(25-16(21)24-13)19(28,29)14(12(8-20)26(18)17(22)23-11)30-15(27)10-6-4-9(2)5-7-10;2*1-3-11-13-18(24-16(20)23-13)19(28,29)14(12(8-26)25(18)17(21)22-11)30-15(27)10-6-4-9(2)5-7-10;1-3-11-13-18(24-16(20)23-13)19(27,28)14(12(4-2)25(18)17(21)22-11)29-15(26)10-8-6-5-7-9-10;1-3-11-12-17(24-14(19)23-12)18(27,28)13(9(2)25(17)15(20)22-11)29-16(26)21-10-7-5-4-6-8-10/h4-7,11-14,28-29H,3,8H2,1-2H3,(H5,21,22,23,24,25);2*4-7,11-14,26,28-29H,3,8H2,1-2H3,(H5,20,21,22,23,24);5-9,11-14,27-28H,3-4H2,1-2H3,(H5,20,21,22,23,24);4-9,11-13,27-28H,3H2,1-2H3,(H6,19,20,21,22,23,24,26)/p+10/t11-,12-,13-,14-,18-;11-,12+,13-,14-,18-;11-,12-,13-,14-,18-;11-,12+,13-,14-,18-;9-,11-,12-,13-,17-/m00000/s1
• InChIKey: RCNQBYPCDDWREW-OEHBAHNNSA-X
• XLogP: -19.79
• TPSA: 851.69 Ų
• H-Bond Donors: 38
• H-Bond Acceptors: 42
• Rotatable Bonds: 19
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2089.79
LogP ≤ 5	-19.79
H-Bond Donors ≤ 5	38
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,8R,9S,10aS)-2,6-diamino-8-(chloromethyl)-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4,8-diethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] benzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] N-phenylcarbamate?

The IUPAC name of [(3aS,4S,8R,9S,10aS)-2,6-diamino-8-(chloromethyl)-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4,8-diethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] benzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] N-phenylcarbamate (CID 161319120) is [(3aS,4S,8R,9S,10aS)-2,6-diamino-8-(chloromethyl)-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4,8-diethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] benzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] N-phenylcarbamate.

What is the SMILES notation for [(3aS,4S,8R,9S,10aS)-2,6-diamino-8-(chloromethyl)-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4,8-diethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] benzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] N-phenylcarbamate?

The canonical SMILES for [(3aS,4S,8R,9S,10aS)-2,6-diamino-8-(chloromethyl)-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4,8-diethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] benzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] N-phenylcarbamate is CC[C@@H]1NC(N)=[N+]2[C@@H](C)[C@H](OC(=O)Nc3ccccc3)C(O)(O)[C@@]23NC(N)=[NH+][C@@H]13.CC[C@@H]1NC(N)=[N+]2[C@@H](CCl)[C@H](OC(=O)c3ccc(C)cc3)C(O)(O)[C@@]23NC(N)=[NH+][C@@H]13.CC[C@@H]1NC(N)=[N+]2[C@@H](CO)[C@H](OC(=O)c3ccc(C)cc3)C(O)(O)[C@@]23NC(N)=[NH+][C@@H]13.CC[C@@H]1NC(N)=[N+]2[C@H](CC)[C@H](OC(=O)c3ccccc3)C(O)(O)[C@@]23NC(N)=[NH+][C@@H]13.CC[C@@H]1NC(N)=[N+]2[C@H](CO)[C@H](OC(=O)c3ccc(C)cc3)C(O)(O)[C@@]23NC(N)=[NH+][C@@H]13.

What is the InChIKey of [(3aS,4S,8R,9S,10aS)-2,6-diamino-8-(chloromethyl)-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4,8-diethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] benzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] N-phenylcarbamate?

The InChIKey is RCNQBYPCDDWREW-OEHBAHNNSA-X. The full InChI is InChI=1S/C19H25ClN6O4.2C19H26N6O5.C19H26N6O4.C18H25N7O4/c1-3-11-13-18(25-16(21)24-13)19(28,29)14(12(8-20)26(18)17(22)23-11)30-15(27)10-6-4-9(2)5-7-10;2*1-3-11-13-18(24-16(20)23-13)19(28,29)14(12(8-26)25(18)17(21)22-11)30-15(27)10-6-4-9(2)5-7-10;1-3-11-13-18(24-16(20)23-13)19(27,28)14(12(4-2)25(18)17(21)22-11)29-15(26)10-8-6-5-7-9-10;1-3-11-12-17(24-14(19)23-12)18(27,28)13(9(2)25(17)15(20)22-11)29-16(26)21-10-7-5-4-6-8-10/h4-7,11-14,28-29H,3,8H2,1-2H3,(H5,21,22,23,24,25);2*4-7,11-14,26,28-29H,3,8H2,1-2H3,(H5,20,21,22,23,24);5-9,11-14,27-28H,3-4H2,1-2H3,(H5,20,21,22,23,24);4-9,11-13,27-28H,3H2,1-2H3,(H6,19,20,21,22,23,24,26)/p+10/t11-,12-,13-,14-,18-;11-,12+,13-,14-,18-;11-,12-,13-,14-,18-;11-,12+,13-,14-,18-;9-,11-,12-,13-,17-/m00000/s1.

What are the key properties of [(3aS,4S,8R,9S,10aS)-2,6-diamino-8-(chloromethyl)-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4,8-diethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] benzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] N-phenylcarbamate?

[(3aS,4S,8R,9S,10aS)-2,6-diamino-8-(chloromethyl)-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4,8-diethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] benzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] N-phenylcarbamate has a molecular weight of 2089.79 g/mol, XLogP of -19.79, 19 rotatable bonds, 38 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4S,8R,9S,10aS)-2,6-diamino-8-(chloromethyl)-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4,8-diethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] benzoate;[(3aS,4S,8R,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 4-methylbenzoate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] N-phenylcarbamate is sourced from PubChem (CID 161319120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).