2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]oct-7-ynoic acid

C29H36N6O7 — CID 158112993

IUPAC2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]oct-7-ynoic acid
SMILESC#CCCCCC(NC(=O)CCC(=O)CCc1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCOC)nc32)cc1)C(=O)O
InChIInChI=1S/C29H36N6O7/c1-3-4-5-6-7-22(27(38)39)31-23(37)15-14-21(36)13-12-19-8-10-20(11-9-19)18-35-26-24(32-29(35)40)25(30)33-28(34-26)42-17-16-41-2/h1,8-11,22H,4-7,12-18H2,2H3,(H,31,37)(H,32,40)(H,38,39)(H2,30,33,34)
InChIKeyFUVKRLLQSLCTPN-UHFFFAOYSA-N
MW580.64 g/mol
LogP1.82
Rot. Bonds18

About 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]oct-7-ynoic acid

2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]oct-7-ynoic acid (PubChem CID 158112993) has the molecular formula C29H36N6O7 and a molecular weight of 580.64 g/mol. Its IUPAC name is 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]oct-7-ynoic acid.

Molecular Properties

Compound Name2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]oct-7-ynoic acid
PubChem CID158112993
Molecular FormulaC29H36N6O7
Molecular Weight580.64 g/mol
Exact Mass580.26
IUPAC Name2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]oct-7-ynoic acid
SMILESC#CCCCCC(NC(=O)CCC(=O)CCc1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCOC)nc32)cc1)C(=O)O
InChIInChI=1S/C29H36N6O7/c1-3-4-5-6-7-22(27(38)39)31-23(37)15-14-21(36)13-12-19-8-10-20(11-9-19)18-35-26-24(32-29(35)40)25(30)33-28(34-26)42-17-16-41-2/h1,8-11,22H,4-7,12-18H2,2H3,(H,31,37)(H,32,40)(H,38,39)(H2,30,33,34)
InChIKeyFUVKRLLQSLCTPN-UHFFFAOYSA-N
XLogP1.82
TPSA191.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]oct-7-ynoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2,5-dioxopyrrolidin-1-yl) 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoate
CID 157050086
10-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-sulfanylidenedecanoic acid
CID 157248428
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-oxopentanamide
CID 157102946
2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]-6-[1-[2-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hexanoic acid
CID 160943799
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
CID 145310401
6-amino-9-[[4-[(1-aminoethenylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 118428813
methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693
6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 146320067
4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 160567555
6-amino-9-[[4-[[4,8,12,17,21,25-hexamethylhexacosyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 135284362
(2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 91573040

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]oct-7-ynoic acid?
The IUPAC name of 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]oct-7-ynoic acid (CID 158112993) is 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]oct-7-ynoic acid.
What is the SMILES notation for 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]oct-7-ynoic acid?
The canonical SMILES for 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]oct-7-ynoic acid is C#CCCCCC(NC(=O)CCC(=O)CCc1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCOC)nc32)cc1)C(=O)O.
What is the InChIKey of 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]oct-7-ynoic acid?
The InChIKey is FUVKRLLQSLCTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O7/c1-3-4-5-6-7-22(27(38)39)31-23(37)15-14-21(36)13-12-19-8-10-20(11-9-19)18-35-26-24(32-29(35)40)25(30)33-28(34-26)42-17-16-41-2/h1,8-11,22H,4-7,12-18H2,2H3,(H,31,37)(H,32,40)(H,38,39)(H2,30,33,34).
What are the key properties of 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]oct-7-ynoic acid?
2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]oct-7-ynoic acid has a molecular weight of 580.64 g/mol, XLogP of 1.82, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]oct-7-ynoic acid is sourced from PubChem (CID 158112993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).