N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-9-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononan-5-yl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C116H143N19O31 — CID 58107542

About N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-9-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononan-5-yl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-9-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononan-5-yl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 58107542) has the molecular formula C116H143N19O31 and a molecular weight of 2299.52 g/mol. Its IUPAC name is N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-9-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononan-5-yl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-9-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononan-5-yl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• PubChem CID: 58107542
• Molecular Formula: C116H143N19O31
• Molecular Weight: 2299.52 g/mol
• Exact Mass: 2298.02
• IUPAC Name: N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-9-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononan-5-yl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• SMILES: Nc1nc2c(c(OCc3ccc(COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)CCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6[nH]cnc56)cc4)(COCCC(=O)NCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6[nH]cnc56)cc4)CC(=O)C(CCCCNC(=O)CCCCCN4C(=O)C=CC4=O)NC(=O)c4ccc5c(c4)C4(OC5=O)c5ccc(O)cc5Oc5cc(O)ccc54)cc3)n1)N=CC2
• InChI: InChI=1S/C116H143N19O31/c117-112-129-93-30-35-123-102(93)108(132-112)162-70-81-16-10-78(11-17-81)67-156-61-58-154-55-52-151-49-46-148-43-36-121-98(141)32-41-160-74-115(73-159-40-31-85(136)7-6-39-147-45-48-150-51-54-153-57-60-157-68-79-12-18-82(19-13-79)71-163-109-103-105(126-76-124-103)130-113(118)133-109,75-161-42-33-99(142)122-37-44-149-47-50-152-53-56-155-59-62-158-69-80-14-20-83(21-15-80)72-164-110-104-106(127-77-125-104)131-114(119)134-110)66-94(139)92(8-3-4-34-120-97(140)9-2-1-5-38-135-100(143)28-29-101(135)144)128-107(145)84-22-25-88-91(63-84)116(166-111(88)146)89-26-23-86(137)64-95(89)165-96-65-87(138)24-27-90(96)116/h10-29,35,63-65,76-77,92,137-138H,1-9,30-34,36-62,66-75H2,(H,120,140)(H,121,141)(H,122,142)(H,128,145)(H2,117,129,132)(H3,118,124,126,130,133)(H3,119,125,127,131,134)
• InChIKey: SJAYLFOKGSDSST-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 655.17 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 43
• Rotatable Bonds: 83
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2299.52
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-9-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononan-5-yl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The IUPAC name of N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-9-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononan-5-yl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 58107542) is N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-9-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononan-5-yl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

What is the SMILES notation for N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-9-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononan-5-yl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The canonical SMILES for N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-9-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononan-5-yl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is Nc1nc2c(c(OCc3ccc(COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)CCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6[nH]cnc56)cc4)(COCCC(=O)NCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6[nH]cnc56)cc4)CC(=O)C(CCCCNC(=O)CCCCCN4C(=O)C=CC4=O)NC(=O)c4ccc5c(c4)C4(OC5=O)c5ccc(O)cc5Oc5cc(O)ccc54)cc3)n1)N=CC2.

What is the InChIKey of N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-9-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononan-5-yl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The InChIKey is SJAYLFOKGSDSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H143N19O31/c117-112-129-93-30-35-123-102(93)108(132-112)162-70-81-16-10-78(11-17-81)67-156-61-58-154-55-52-151-49-46-148-43-36-121-98(141)32-41-160-74-115(73-159-40-31-85(136)7-6-39-147-45-48-150-51-54-153-57-60-157-68-79-12-18-82(19-13-79)71-163-109-103-105(126-76-124-103)130-113(118)133-109,75-161-42-33-99(142)122-37-44-149-47-50-152-53-56-155-59-62-158-69-80-14-20-83(21-15-80)72-164-110-104-106(127-77-125-104)131-114(119)134-110)66-94(139)92(8-3-4-34-120-97(140)9-2-1-5-38-135-100(143)28-29-101(135)144)128-107(145)84-22-25-88-91(63-84)116(166-111(88)146)89-26-23-86(137)64-95(89)165-96-65-87(138)24-27-90(96)116/h10-29,35,63-65,76-77,92,137-138H,1-9,30-34,36-62,66-75H2,(H,120,140)(H,121,141)(H,122,142)(H,128,145)(H2,117,129,132)(H3,118,124,126,130,133)(H3,119,125,127,131,134).

What are the key properties of N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-9-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononan-5-yl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-9-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononan-5-yl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 2299.52 g/mol, XLogP of 8.95, 83 rotatable bonds, 11 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-9-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononan-5-yl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 58107542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).