4-[(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methoxy]-4-oxobutanoic acid;(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl 4-oxo-4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]hydrazinyl]butanoate

C42H71N17O14S+4 — CID 159925211

About 4-[(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methoxy]-4-oxobutanoic acid;(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl 4-oxo-4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]hydrazinyl]butanoate

4-[(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methoxy]-4-oxobutanoic acid;(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl 4-oxo-4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]hydrazinyl]butanoate (PubChem CID 159925211) has the molecular formula C42H71N17O14S+4 and a molecular weight of 1070.20 g/mol. Its IUPAC name is 4-[(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methoxy]-4-oxobutanoic acid;(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl 4-oxo-4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]hydrazinyl]butanoate.

Molecular Properties

• Compound Name: 4-[(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methoxy]-4-oxobutanoic acid;(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl 4-oxo-4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]hydrazinyl]butanoate
• PubChem CID: 159925211
• Molecular Formula: C42H71N17O14S+4
• Molecular Weight: 1070.20 g/mol
• Exact Mass: 1069.51
• IUPAC Name: 4-[(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methoxy]-4-oxobutanoic acid;(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl 4-oxo-4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]hydrazinyl]butanoate
• SMILES: NC1=[NH+]C2C(COC(=O)CCC(=O)NNC(=O)CCCCCNC(=O)CCCCC3SCC4NC(=O)NC43)NC(N)=[N+]3CCC(O)(O)C23N1.NC1=[NH+]C2C(COC(=O)CCC(=O)O)NC(N)=[N+]3CCC(O)(O)C23N1
• InChI: InChI=1S/C29H47N11O8S.C13H20N6O6/c30-25-36-24-16(33-26(31)40-13-11-28(46,47)29(24,40)37-25)14-48-22(44)10-9-21(43)39-38-20(42)8-2-1-5-12-32-19(41)7-4-3-6-18-23-17(15-49-18)34-27(45)35-23;14-10-17-9-6(5-25-8(22)2-1-7(20)21)16-11(15)19-4-3-12(23,24)13(9,19)18-10/h16-18,23-24,46-47H,1-15H2,(H10,30,31,32,33,34,35,36,37,38,39,41,42,43,45);6,9,23-24H,1-5H2,(H6,14,15,16,17,18,20,21)/p+4
• InChIKey: AKGUQDOAXPFEIF-UHFFFAOYSA-R
• XLogP: -11.85
• TPSA: 485.41 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.20
LogP ≤ 5	-11.85
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methoxy]-4-oxobutanoic acid;(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl 4-oxo-4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]hydrazinyl]butanoate?

The IUPAC name of 4-[(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methoxy]-4-oxobutanoic acid;(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl 4-oxo-4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]hydrazinyl]butanoate (CID 159925211) is 4-[(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methoxy]-4-oxobutanoic acid;(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl 4-oxo-4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]hydrazinyl]butanoate.

What is the SMILES notation for 4-[(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methoxy]-4-oxobutanoic acid;(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl 4-oxo-4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]hydrazinyl]butanoate?

The canonical SMILES for 4-[(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methoxy]-4-oxobutanoic acid;(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl 4-oxo-4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]hydrazinyl]butanoate is NC1=[NH+]C2C(COC(=O)CCC(=O)NNC(=O)CCCCCNC(=O)CCCCC3SCC4NC(=O)NC43)NC(N)=[N+]3CCC(O)(O)C23N1.NC1=[NH+]C2C(COC(=O)CCC(=O)O)NC(N)=[N+]3CCC(O)(O)C23N1.

What is the InChIKey of 4-[(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methoxy]-4-oxobutanoic acid;(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl 4-oxo-4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]hydrazinyl]butanoate?

The InChIKey is AKGUQDOAXPFEIF-UHFFFAOYSA-R. The full InChI is InChI=1S/C29H47N11O8S.C13H20N6O6/c30-25-36-24-16(33-26(31)40-13-11-28(46,47)29(24,40)37-25)14-48-22(44)10-9-21(43)39-38-20(42)8-2-1-5-12-32-19(41)7-4-3-6-18-23-17(15-49-18)34-27(45)35-23;14-10-17-9-6(5-25-8(22)2-1-7(20)21)16-11(15)19-4-3-12(23,24)13(9,19)18-10/h16-18,23-24,46-47H,1-15H2,(H10,30,31,32,33,34,35,36,37,38,39,41,42,43,45);6,9,23-24H,1-5H2,(H6,14,15,16,17,18,20,21)/p+4.

What are the key properties of 4-[(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methoxy]-4-oxobutanoic acid;(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl 4-oxo-4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]hydrazinyl]butanoate?

4-[(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methoxy]-4-oxobutanoic acid;(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl 4-oxo-4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]hydrazinyl]butanoate has a molecular weight of 1070.20 g/mol, XLogP of -11.85, 21 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methoxy]-4-oxobutanoic acid;(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl 4-oxo-4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]hydrazinyl]butanoate is sourced from PubChem (CID 159925211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).