2-[3-[2-[9-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]phenyl]acetic acid

C34H43N7O7 — CID 68933592

IUPAC2-[3-[2-[9-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]phenyl]acetic acid
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC5(CC4)CN(CCOc4cccc(CC(=O)O)c4)CCO5)cc3)c2n1
InChIInChI=1S/C34H43N7O7/c1-45-17-18-47-32-37-30(35)29-31(38-32)41(33(44)36-29)22-25-7-5-24(6-8-25)21-39-11-9-34(10-12-39)23-40(14-16-48-34)13-15-46-27-4-2-3-26(19-27)20-28(42)43/h2-8,19H,9-18,20-23H2,1H3,(H,36,44)(H,42,43)(H2,35,37,38)
InChIKeyZTUNDNAIOKASMK-UHFFFAOYSA-N
MW661.76 g/mol
LogP2.15
Rot. Bonds14

About 2-[3-[2-[9-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]phenyl]acetic acid

2-[3-[2-[9-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]phenyl]acetic acid (PubChem CID 68933592) has the molecular formula C34H43N7O7 and a molecular weight of 661.76 g/mol. Its IUPAC name is 2-[3-[2-[9-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[9-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]phenyl]acetic acid
PubChem CID68933592
Molecular FormulaC34H43N7O7
Molecular Weight661.76 g/mol
Exact Mass661.32
IUPAC Name2-[3-[2-[9-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]phenyl]acetic acid
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC5(CC4)CN(CCOc4cccc(CC(=O)O)c4)CCO5)cc3)c2n1
InChIInChI=1S/C34H43N7O7/c1-45-17-18-47-32-37-30(35)29-31(38-32)41(33(44)36-29)22-25-7-5-24(6-8-25)21-39-11-9-34(10-12-39)23-40(14-16-48-34)13-15-46-27-4-2-3-26(19-27)20-28(42)43/h2-8,19H,9-18,20-23H2,1H3,(H,36,44)(H,42,43)(H2,35,37,38)
InChIKeyZTUNDNAIOKASMK-UHFFFAOYSA-N
XLogP2.15
TPSA170.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.76
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[9-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]phenyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 25172452
6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
CID 145310401
methyl 2-[3-[[4-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenyl]acetate
CID 16660915
[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid
CID 24898727
4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 146308283
2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid
CID 59382538
(2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 91573040
(2,5-dioxopyrrolidin-1-yl) 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoate
CID 157050086
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[9-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[9-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]phenyl]acetic acid (CID 68933592) is 2-[3-[2-[9-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[9-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[9-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]phenyl]acetic acid is COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC5(CC4)CN(CCOc4cccc(CC(=O)O)c4)CCO5)cc3)c2n1.
What is the InChIKey of 2-[3-[2-[9-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]phenyl]acetic acid?
The InChIKey is ZTUNDNAIOKASMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O7/c1-45-17-18-47-32-37-30(35)29-31(38-32)41(33(44)36-29)22-25-7-5-24(6-8-25)21-39-11-9-34(10-12-39)23-40(14-16-48-34)13-15-46-27-4-2-3-26(19-27)20-28(42)43/h2-8,19H,9-18,20-23H2,1H3,(H,36,44)(H,42,43)(H2,35,37,38).
What are the key properties of 2-[3-[2-[9-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]phenyl]acetic acid?
2-[3-[2-[9-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]phenyl]acetic acid has a molecular weight of 661.76 g/mol, XLogP of 2.15, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[9-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 68933592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).