(3S)-3-[[2-amino-5-[[3-[2-[[2-amino-5-[[5-[4-[[2-amino-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxymethyl]-5-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol

C56H69N15O6 — CID 126596166

About (3S)-3-[[2-amino-5-[[3-[2-[[2-amino-5-[[5-[4-[[2-amino-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxymethyl]-5-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol

(3S)-3-[[2-amino-5-[[3-[2-[[2-amino-5-[[5-[4-[[2-amino-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxymethyl]-5-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol (PubChem CID 126596166) has the molecular formula C56H69N15O6 and a molecular weight of 1048.27 g/mol. Its IUPAC name is (3S)-3-[[2-amino-5-[[3-[2-[[2-amino-5-[[5-[4-[[2-amino-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxymethyl]-5-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol.

Molecular Properties

• Compound Name: (3S)-3-[[2-amino-5-[[3-[2-[[2-amino-5-[[5-[4-[[2-amino-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxymethyl]-5-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
• PubChem CID: 126596166
• Molecular Formula: C56H69N15O6
• Molecular Weight: 1048.27 g/mol
• Exact Mass: 1047.56
• IUPAC Name: (3S)-3-[[2-amino-5-[[3-[2-[[2-amino-5-[[5-[4-[[2-amino-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxymethyl]-5-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
• SMILES: CCC[C@@H](CCO)Nc1nc(N)nc2ccn(Cc3cc(COCCNc4nc(N)nc5ccn(Cc6cc(CCCCNc7nc(N)nc8ccn(Cc9c(OC)cccc9OC)c78)ccc6OC)c45)cc(OC)c3)c12
• InChI: InChI=1S/C56H69N15O6/c1-6-10-39(19-25-72)62-53-50-44(65-56(59)68-53)16-22-69(50)31-36-27-37(30-40(29-36)73-2)34-77-26-21-61-52-48-42(63-55(58)67-52)17-23-70(48)32-38-28-35(14-15-45(38)74-3)11-7-8-20-60-51-49-43(64-54(57)66-51)18-24-71(49)33-41-46(75-4)12-9-13-47(41)76-5/h9,12-18,22-24,27-30,39,72H,6-8,10-11,19-21,25-26,31-34H2,1-5H3,(H3,57,60,64,66)(H3,58,61,63,67)(H3,59,62,65,68)/t39-/m0/s1
• InChIKey: BVZKGHCGQCLQSQ-KDXMTYKHSA-N
• XLogP: 7.87
• TPSA: 272.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1048.27
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-amino-5-[[3-[2-[[2-amino-5-[[5-[4-[[2-amino-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxymethyl]-5-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?

The IUPAC name of (3S)-3-[[2-amino-5-[[3-[2-[[2-amino-5-[[5-[4-[[2-amino-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxymethyl]-5-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol (CID 126596166) is (3S)-3-[[2-amino-5-[[3-[2-[[2-amino-5-[[5-[4-[[2-amino-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxymethyl]-5-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol.

What is the SMILES notation for (3S)-3-[[2-amino-5-[[3-[2-[[2-amino-5-[[5-[4-[[2-amino-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxymethyl]-5-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?

The canonical SMILES for (3S)-3-[[2-amino-5-[[3-[2-[[2-amino-5-[[5-[4-[[2-amino-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxymethyl]-5-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol is CCC[C@@H](CCO)Nc1nc(N)nc2ccn(Cc3cc(COCCNc4nc(N)nc5ccn(Cc6cc(CCCCNc7nc(N)nc8ccn(Cc9c(OC)cccc9OC)c78)ccc6OC)c45)cc(OC)c3)c12.

What is the InChIKey of (3S)-3-[[2-amino-5-[[3-[2-[[2-amino-5-[[5-[4-[[2-amino-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxymethyl]-5-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?

The InChIKey is BVZKGHCGQCLQSQ-KDXMTYKHSA-N. The full InChI is InChI=1S/C56H69N15O6/c1-6-10-39(19-25-72)62-53-50-44(65-56(59)68-53)16-22-69(50)31-36-27-37(30-40(29-36)73-2)34-77-26-21-61-52-48-42(63-55(58)67-52)17-23-70(48)32-38-28-35(14-15-45(38)74-3)11-7-8-20-60-51-49-43(64-54(57)66-51)18-24-71(49)33-41-46(75-4)12-9-13-47(41)76-5/h9,12-18,22-24,27-30,39,72H,6-8,10-11,19-21,25-26,31-34H2,1-5H3,(H3,57,60,64,66)(H3,58,61,63,67)(H3,59,62,65,68)/t39-/m0/s1.

What are the key properties of (3S)-3-[[2-amino-5-[[3-[2-[[2-amino-5-[[5-[4-[[2-amino-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxymethyl]-5-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?

(3S)-3-[[2-amino-5-[[3-[2-[[2-amino-5-[[5-[4-[[2-amino-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxymethyl]-5-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol has a molecular weight of 1048.27 g/mol, XLogP of 7.87, 28 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-amino-5-[[3-[2-[[2-amino-5-[[5-[4-[[2-amino-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxymethyl]-5-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol is sourced from PubChem (CID 126596166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).