3-[2-amino-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[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]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide

C78H109N17O21 — CID 58107623

IUPAC3-[2-amino-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[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]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
SMILESNc1nc2c(c(OCc3ccc(COCCOCCOCCOCCNC(=O)CCOCC(N)(COCCC(=O)CCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)COCCC(=O)NCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)cc3)n1)N=CC2
InChIInChI=1S/C78H109N17O21/c79-75-90-64-15-19-85-67(64)72(93-75)114-49-60-9-3-57(4-10-60)46-108-44-41-106-38-35-103-32-29-100-26-20-83-65(97)17-24-112-53-78(82,52-111-23-16-63(96)2-1-22-99-28-31-102-34-37-105-40-43-109-47-58-5-11-61(12-6-58)50-115-73-68-70(88-55-86-68)91-76(80)94-73)54-113-25-18-66(98)84-21-27-101-30-33-104-36-39-107-42-45-110-48-59-7-13-62(14-8-59)51-116-74-69-71(89-56-87-69)92-77(81)95-74/h3-14,19,55-56H,1-2,15-18,20-54,82H2,(H,83,97)(H,84,98)(H2,79,90,93)(H3,80,86,88,91,94)(H3,81,87,89,92,95)
InChIKeyKXZYZNVNPXMAHP-UHFFFAOYSA-N
MW1620.83 g/mol
LogP4.15
Rot. Bonds67

About 3-[2-amino-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[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]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide

3-[2-amino-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[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]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide (PubChem CID 58107623) has the molecular formula C78H109N17O21 and a molecular weight of 1620.83 g/mol. Its IUPAC name is 3-[2-amino-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[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]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-[2-amino-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[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]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
PubChem CID58107623
Molecular FormulaC78H109N17O21
Molecular Weight1620.83 g/mol
Exact Mass1619.80
IUPAC Name3-[2-amino-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[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]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
SMILESNc1nc2c(c(OCc3ccc(COCCOCCOCCOCCNC(=O)CCOCC(N)(COCCC(=O)CCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)COCCC(=O)NCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)cc3)n1)N=CC2
InChIInChI=1S/C78H109N17O21/c79-75-90-64-15-19-85-67(64)72(93-75)114-49-60-9-3-57(4-10-60)46-108-44-41-106-38-35-103-32-29-100-26-20-83-65(97)17-24-112-53-78(82,52-111-23-16-63(96)2-1-22-99-28-31-102-34-37-105-40-43-109-47-58-5-11-61(12-6-58)50-115-73-68-70(88-55-86-68)91-76(80)94-73)54-113-25-18-66(98)84-21-27-101-30-33-104-36-39-107-42-45-110-48-59-7-13-62(14-8-59)51-116-74-69-71(89-56-87-69)92-77(81)95-74/h3-14,19,55-56H,1-2,15-18,20-54,82H2,(H,83,97)(H,84,98)(H2,79,90,93)(H3,80,86,88,91,94)(H3,81,87,89,92,95)
InChIKeyKXZYZNVNPXMAHP-UHFFFAOYSA-N
XLogP4.15
TPSA492.55 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds67
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001620.83
LogP ≤ 54.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 3-[2-amino-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[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]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[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]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?
The IUPAC name of 3-[2-amino-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[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]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide (CID 58107623) is 3-[2-amino-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[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]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide.
What is the SMILES notation for 3-[2-amino-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[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]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?
The canonical SMILES for 3-[2-amino-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[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]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide is Nc1nc2c(c(OCc3ccc(COCCOCCOCCOCCNC(=O)CCOCC(N)(COCCC(=O)CCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)COCCC(=O)NCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)cc3)n1)N=CC2.
What is the InChIKey of 3-[2-amino-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[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]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?
The InChIKey is KXZYZNVNPXMAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H109N17O21/c79-75-90-64-15-19-85-67(64)72(93-75)114-49-60-9-3-57(4-10-60)46-108-44-41-106-38-35-103-32-29-100-26-20-83-65(97)17-24-112-53-78(82,52-111-23-16-63(96)2-1-22-99-28-31-102-34-37-105-40-43-109-47-58-5-11-61(12-6-58)50-115-73-68-70(88-55-86-68)91-76(80)94-73)54-113-25-18-66(98)84-21-27-101-30-33-104-36-39-107-42-45-110-48-59-7-13-62(14-8-59)51-116-74-69-71(89-56-87-69)92-77(81)95-74/h3-14,19,55-56H,1-2,15-18,20-54,82H2,(H,83,97)(H,84,98)(H2,79,90,93)(H3,80,86,88,91,94)(H3,81,87,89,92,95).
What are the key properties of 3-[2-amino-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[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]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?
3-[2-amino-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[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]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide has a molecular weight of 1620.83 g/mol, XLogP of 4.15, 67 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[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]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 58107623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).