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

C76H107N19O21 — CID 88984676

IUPAC3-[2-amino-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
SMILESNc1nc(OCc2ccc(COCCOCCOCCOCCNC(=O)CCOCC(N)(COCCC(=O)NCCOCCOCCOCCOCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)COCCC(=O)NCCOCCOCCOCCOCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)cc2)c2[nH]cnc2n1
InChIInChI=1S/C76H107N19O21/c77-73-90-67-64(84-52-87-67)70(93-73)114-46-58-7-1-55(2-8-58)43-108-40-37-105-34-31-102-28-25-99-22-16-81-61(96)13-19-111-49-76(80,50-112-20-14-62(97)82-17-23-100-26-29-103-32-35-106-38-41-109-44-56-3-9-59(10-4-56)47-115-71-65-68(88-53-85-65)91-74(78)94-71)51-113-21-15-63(98)83-18-24-101-27-30-104-33-36-107-39-42-110-45-57-5-11-60(12-6-57)48-116-72-66-69(89-54-86-66)92-75(79)95-72/h1-12,52-54H,13-51,80H2,(H,81,96)(H,82,97)(H,83,98)(H3,77,84,87,90,93)(H3,78,85,88,91,94)(H3,79,86,89,92,95)
InChIKeyDUIAQGMOBQORKG-UHFFFAOYSA-N
MW1622.80 g/mol
LogP2.53
Rot. Bonds66

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

3-[2-amino-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide (PubChem CID 88984676) has the molecular formula C76H107N19O21 and a molecular weight of 1622.80 g/mol. Its IUPAC name is 3-[2-amino-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]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-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
PubChem CID88984676
Molecular FormulaC76H107N19O21
Molecular Weight1622.80 g/mol
Exact Mass1621.79
IUPAC Name3-[2-amino-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
SMILESNc1nc(OCc2ccc(COCCOCCOCCOCCNC(=O)CCOCC(N)(COCCC(=O)NCCOCCOCCOCCOCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)COCCC(=O)NCCOCCOCCOCCOCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)cc2)c2[nH]cnc2n1
InChIInChI=1S/C76H107N19O21/c77-73-90-67-64(84-52-87-67)70(93-73)114-46-58-7-1-55(2-8-58)43-108-40-37-105-34-31-102-28-25-99-22-16-81-61(96)13-19-111-49-76(80,50-112-20-14-62(97)82-17-23-100-26-29-103-32-35-106-38-41-109-44-56-3-9-59(10-4-56)47-115-71-65-68(88-53-85-65)91-74(78)94-71)51-113-21-15-63(98)83-18-24-101-27-30-104-33-36-107-39-42-110-45-57-5-11-60(12-6-57)48-116-72-66-69(89-54-86-66)92-75(79)95-72/h1-12,52-54H,13-51,80H2,(H,81,96)(H,82,97)(H,83,98)(H3,77,84,87,90,93)(H3,78,85,88,91,94)(H3,79,86,89,92,95)
InChIKeyDUIAQGMOBQORKG-UHFFFAOYSA-N
XLogP2.53
TPSA520.90 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds66
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001622.80
LogP ≤ 52.53
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 3-[2-amino-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]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-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]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-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide (CID 88984676) is 3-[2-amino-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]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-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]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-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide is Nc1nc(OCc2ccc(COCCOCCOCCOCCNC(=O)CCOCC(N)(COCCC(=O)NCCOCCOCCOCCOCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)COCCC(=O)NCCOCCOCCOCCOCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)cc2)c2[nH]cnc2n1.
What is the InChIKey of 3-[2-amino-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?
The InChIKey is DUIAQGMOBQORKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H107N19O21/c77-73-90-67-64(84-52-87-67)70(93-73)114-46-58-7-1-55(2-8-58)43-108-40-37-105-34-31-102-28-25-99-22-16-81-61(96)13-19-111-49-76(80,50-112-20-14-62(97)82-17-23-100-26-29-103-32-35-106-38-41-109-44-56-3-9-59(10-4-56)47-115-71-65-68(88-53-85-65)91-74(78)94-71)51-113-21-15-63(98)83-18-24-101-27-30-104-33-36-107-39-42-110-45-57-5-11-60(12-6-57)48-116-72-66-69(89-54-86-66)92-75(79)95-72/h1-12,52-54H,13-51,80H2,(H,81,96)(H,82,97)(H,83,98)(H3,77,84,87,90,93)(H3,78,85,88,91,94)(H3,79,86,89,92,95).
What are the key properties of 3-[2-amino-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?
3-[2-amino-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]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 1622.80 g/mol, XLogP of 2.53, 66 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]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 88984676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).