N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide

C105H131N19O28 — CID 58107549

About N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide

N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide (PubChem CID 58107549) has the molecular formula C105H131N19O28 and a molecular weight of 2107.31 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide
• PubChem CID: 58107549
• Molecular Formula: C105H131N19O28
• Molecular Weight: 2107.31 g/mol
• Exact Mass: 2105.94
• IUPAC Name: N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide
• SMILES: Nc1nc2c(c(OCc3ccc(COCCOCCOCCOCCNC(=O)CCC(CCC(=O)CCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6[nH]cnc56)cc4)(CCC(=O)NCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6[nH]cnc56)cc4)NC(=O)NCCOCCOCCOCCNC(=O)c4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)cc3)n1)N=CC2
• InChI: InChI=1S/C105H131N19O28/c106-100-118-85-24-28-111-90(85)96(121-100)148-66-74-9-3-71(4-10-74)63-145-58-55-143-52-49-140-44-39-134-34-29-109-88(128)22-26-104(25-21-78(125)2-1-33-133-38-43-138-48-51-142-54-57-146-64-72-5-11-75(12-6-72)67-149-97-91-93(116-69-114-91)119-101(107)122-97,27-23-89(129)110-30-35-135-40-45-141-50-53-144-56-59-147-65-73-7-13-76(14-8-73)68-150-98-92-94(117-70-115-92)120-102(108)123-98)124-103(132)113-32-37-137-42-47-139-46-41-136-36-31-112-95(130)77-15-18-82-81(60-77)99(131)152-105(82)83-19-16-79(126)61-86(83)151-87-62-80(127)17-20-84(87)105/h3-20,28,60-62,69-70,126-127H,1-2,21-27,29-59,63-68H2,(H,109,128)(H,110,129)(H,112,130)(H2,106,118,121)(H2,113,124,132)(H3,107,114,116,119,122)(H3,108,115,117,120,123)
• InChIKey: LIHGLOSGAHVXAI-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 612.75 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 40
• Rotatable Bonds: 75
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2107.31
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide?

The IUPAC name of N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide (CID 58107549) is N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide.

What is the SMILES notation for N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide?

The canonical SMILES for N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide is Nc1nc2c(c(OCc3ccc(COCCOCCOCCOCCNC(=O)CCC(CCC(=O)CCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6[nH]cnc56)cc4)(CCC(=O)NCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6[nH]cnc56)cc4)NC(=O)NCCOCCOCCOCCNC(=O)c4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)cc3)n1)N=CC2.

What is the InChIKey of N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide?

The InChIKey is LIHGLOSGAHVXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H131N19O28/c106-100-118-85-24-28-111-90(85)96(121-100)148-66-74-9-3-71(4-10-74)63-145-58-55-143-52-49-140-44-39-134-34-29-109-88(128)22-26-104(25-21-78(125)2-1-33-133-38-43-138-48-51-142-54-57-146-64-72-5-11-75(12-6-72)67-149-97-91-93(116-69-114-91)119-101(107)122-97,27-23-89(129)110-30-35-135-40-45-141-50-53-144-56-59-147-65-73-7-13-76(14-8-73)68-150-98-92-94(117-70-115-92)120-102(108)123-98)124-103(132)113-32-37-137-42-47-139-46-41-136-36-31-112-95(130)77-15-18-82-81(60-77)99(131)152-105(82)83-19-16-79(126)61-86(83)151-87-62-80(127)17-20-84(87)105/h3-20,28,60-62,69-70,126-127H,1-2,21-27,29-59,63-68H2,(H,109,128)(H,110,129)(H,112,130)(H2,106,118,121)(H2,113,124,132)(H3,107,114,116,119,122)(H3,108,115,117,120,123).

What are the key properties of N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide?

N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide has a molecular weight of 2107.31 g/mol, XLogP of 8.07, 75 rotatable bonds, 12 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide is sourced from PubChem (CID 58107549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).