6-amino-N-[3-[4-(2-amino-6,8-dioxo-7-prop-2-enyl-2,3-dihydro-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanamide

C51H83N11O19 — CID 123957844

About 6-amino-N-[3-[4-(2-amino-6,8-dioxo-7-prop-2-enyl-2,3-dihydro-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanamide

6-amino-N-[3-[4-(2-amino-6,8-dioxo-7-prop-2-enyl-2,3-dihydro-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanamide (PubChem CID 123957844) has the molecular formula C51H83N11O19 and a molecular weight of 1154.28 g/mol. Its IUPAC name is 6-amino-N-[3-[4-(2-amino-6,8-dioxo-7-prop-2-enyl-2,3-dihydro-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: 6-amino-N-[3-[4-(2-amino-6,8-dioxo-7-prop-2-enyl-2,3-dihydro-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanamide
• PubChem CID: 123957844
• Molecular Formula: C51H83N11O19
• Molecular Weight: 1154.28 g/mol
• Exact Mass: 1153.59
• IUPAC Name: 6-amino-N-[3-[4-(2-amino-6,8-dioxo-7-prop-2-enyl-2,3-dihydro-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanamide
• SMILES: C=CCn1c2c(n(C3OC(CO)C4OC(c5cccc(NC(=O)C(CCCCN)NC(=O)C(NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NN)C(C)C)c5)OC43)c1=O)NC(N)NC2=O
• InChI: InChI=1S/C51H83N11O19/c1-4-12-61-41-44(58-50(53)59-47(41)68)62(51(61)69)48-43-42(37(30-63)79-48)80-49(81-43)34-8-7-9-35(29-34)55-45(66)36(10-5-6-11-52)56-46(67)40(33(2)3)57-38(64)31-77-27-25-75-23-21-73-19-17-71-15-13-70-14-16-72-18-20-74-22-24-76-26-28-78-32-39(65)60-54/h4,7-9,29,33,36-37,40,42-43,48-50,58,63H,1,5-6,10-28,30-32,52-54H2,2-3H3,(H,55,66)(H,56,67)(H,57,64)(H,59,68)(H,60,65)
• InChIKey: LGGJDQKYSOUDII-UHFFFAOYSA-N
• XLogP: -2.56
• TPSA: 393.51 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 43
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.28
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[3-[4-(2-amino-6,8-dioxo-7-prop-2-enyl-2,3-dihydro-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanamide?

The IUPAC name of 6-amino-N-[3-[4-(2-amino-6,8-dioxo-7-prop-2-enyl-2,3-dihydro-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanamide (CID 123957844) is 6-amino-N-[3-[4-(2-amino-6,8-dioxo-7-prop-2-enyl-2,3-dihydro-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanamide.

What is the SMILES notation for 6-amino-N-[3-[4-(2-amino-6,8-dioxo-7-prop-2-enyl-2,3-dihydro-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanamide?

The canonical SMILES for 6-amino-N-[3-[4-(2-amino-6,8-dioxo-7-prop-2-enyl-2,3-dihydro-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanamide is C=CCn1c2c(n(C3OC(CO)C4OC(c5cccc(NC(=O)C(CCCCN)NC(=O)C(NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NN)C(C)C)c5)OC43)c1=O)NC(N)NC2=O.

What is the InChIKey of 6-amino-N-[3-[4-(2-amino-6,8-dioxo-7-prop-2-enyl-2,3-dihydro-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanamide?

The InChIKey is LGGJDQKYSOUDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H83N11O19/c1-4-12-61-41-44(58-50(53)59-47(41)68)62(51(61)69)48-43-42(37(30-63)79-48)80-49(81-43)34-8-7-9-35(29-34)55-45(66)36(10-5-6-11-52)56-46(67)40(33(2)3)57-38(64)31-77-27-25-75-23-21-73-19-17-71-15-13-70-14-16-72-18-20-74-22-24-76-26-28-78-32-39(65)60-54/h4,7-9,29,33,36-37,40,42-43,48-50,58,63H,1,5-6,10-28,30-32,52-54H2,2-3H3,(H,55,66)(H,56,67)(H,57,64)(H,59,68)(H,60,65).

What are the key properties of 6-amino-N-[3-[4-(2-amino-6,8-dioxo-7-prop-2-enyl-2,3-dihydro-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanamide?

6-amino-N-[3-[4-(2-amino-6,8-dioxo-7-prop-2-enyl-2,3-dihydro-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanamide has a molecular weight of 1154.28 g/mol, XLogP of -2.56, 43 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[3-[4-(2-amino-6,8-dioxo-7-prop-2-enyl-2,3-dihydro-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanamide is sourced from PubChem (CID 123957844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).