2-[[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]methoxy]ethyl N-[2-[[6-amino-2-[[2-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]ethyl]-N-methylcarbamate

C44H76N12O18 — CID 123918727

About 2-[[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]methoxy]ethyl N-[2-[[6-amino-2-[[2-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]ethyl]-N-methylcarbamate

2-[[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]methoxy]ethyl N-[2-[[6-amino-2-[[2-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 123918727) has the molecular formula C44H76N12O18 and a molecular weight of 1061.16 g/mol. Its IUPAC name is 2-[[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]methoxy]ethyl N-[2-[[6-amino-2-[[2-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 2-[[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]methoxy]ethyl N-[2-[[6-amino-2-[[2-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 123918727
• Molecular Formula: C44H76N12O18
• Molecular Weight: 1061.16 g/mol
• Exact Mass: 1060.54
• IUPAC Name: 2-[[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]methoxy]ethyl N-[2-[[6-amino-2-[[2-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]ethyl]-N-methylcarbamate
• SMILES: C=CCn1c2c(n(C3OC(CO)C4OC(COCCOC(=O)N(C)CCNC(=O)C(CCCCN)NC(=O)C(NC(=O)COCCOCCOCCOCCOCC(=O)NN)C(C)C)OC43)c1=O)NC(N)NC2=O
• InChI: InChI=1S/C44H76N12O18/c1-5-11-55-34-37(51-42(46)52-40(34)62)56(43(55)63)41-36-35(29(23-57)72-41)73-32(74-36)26-70-21-22-71-44(64)54(4)12-10-48-38(60)28(8-6-7-9-45)49-39(61)33(27(2)3)50-30(58)24-68-19-17-66-15-13-65-14-16-67-18-20-69-25-31(59)53-47/h5,27-29,32-33,35-36,41-42,51,57H,1,6-26,45-47H2,2-4H3,(H,48,60)(H,49,61)(H,50,58)(H,52,62)(H,53,59)
• InChIKey: RWWFZEFDZYQHMY-UHFFFAOYSA-N
• XLogP: -4.74
• TPSA: 395.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 37
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.16
LogP ≤ 5	-4.74
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

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 2-[[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]methoxy]ethyl N-[2-[[6-amino-2-[[2-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]ethyl]-N-methylcarbamate?

The IUPAC name of 2-[[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]methoxy]ethyl N-[2-[[6-amino-2-[[2-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]ethyl]-N-methylcarbamate (CID 123918727) is 2-[[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]methoxy]ethyl N-[2-[[6-amino-2-[[2-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for 2-[[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]methoxy]ethyl N-[2-[[6-amino-2-[[2-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]ethyl]-N-methylcarbamate?

The canonical SMILES for 2-[[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]methoxy]ethyl N-[2-[[6-amino-2-[[2-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]ethyl]-N-methylcarbamate is C=CCn1c2c(n(C3OC(CO)C4OC(COCCOC(=O)N(C)CCNC(=O)C(CCCCN)NC(=O)C(NC(=O)COCCOCCOCCOCCOCC(=O)NN)C(C)C)OC43)c1=O)NC(N)NC2=O.

What is the InChIKey of 2-[[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]methoxy]ethyl N-[2-[[6-amino-2-[[2-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is RWWFZEFDZYQHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76N12O18/c1-5-11-55-34-37(51-42(46)52-40(34)62)56(43(55)63)41-36-35(29(23-57)72-41)73-32(74-36)26-70-21-22-71-44(64)54(4)12-10-48-38(60)28(8-6-7-9-45)49-39(61)33(27(2)3)50-30(58)24-68-19-17-66-15-13-65-14-16-67-18-20-69-25-31(59)53-47/h5,27-29,32-33,35-36,41-42,51,57H,1,6-26,45-47H2,2-4H3,(H,48,60)(H,49,61)(H,50,58)(H,52,62)(H,53,59).

What are the key properties of 2-[[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]methoxy]ethyl N-[2-[[6-amino-2-[[2-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]ethyl]-N-methylcarbamate?

2-[[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]methoxy]ethyl N-[2-[[6-amino-2-[[2-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 1061.16 g/mol, XLogP of -4.74, 37 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[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]methoxy]ethyl N-[2-[[6-amino-2-[[2-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 123918727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).