[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate

C27H27N5O9 — CID 171381674

IUPAC[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate
SMILES[2H]C([2H])(OC(=O)c1ccc(OC)cc1)C([2H])(OCn1cnc2c(=O)[nH]c(NC(C)=O)nc21)C([2H])([2H])OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H27N5O9/c1-16(33)29-27-30-23-22(24(34)31-27)28-14-32(23)15-41-21(12-39-25(35)17-4-8-19(37-2)9-5-17)13-40-26(36)18-6-10-20(38-3)11-7-18/h4-11,14,21H,12-13,15H2,1-3H3,(H2,29,30,31,33,34)/i12D2,13D2,21D
InChIKeyUQPNPXWQVALLQQ-HYBFCOGDSA-N
MW570.57 g/mol
LogP2.15
Rot. Bonds12

About [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate

[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate (PubChem CID 171381674) has the molecular formula C27H27N5O9 and a molecular weight of 570.57 g/mol. Its IUPAC name is [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate
PubChem CID171381674
Molecular FormulaC27H27N5O9
Molecular Weight570.57 g/mol
Exact Mass570.21
IUPAC Name[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate
SMILES[2H]C([2H])(OC(=O)c1ccc(OC)cc1)C([2H])(OCn1cnc2c(=O)[nH]c(NC(C)=O)nc21)C([2H])([2H])OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H27N5O9/c1-16(33)29-27-30-23-22(24(34)31-27)28-14-32(23)15-41-21(12-39-25(35)17-4-8-19(37-2)9-5-17)13-40-26(36)18-6-10-20(38-3)11-7-18/h4-11,14,21H,12-13,15H2,1-3H3,(H2,29,30,31,33,34)/i12D2,13D2,21D
InChIKeyUQPNPXWQVALLQQ-HYBFCOGDSA-N
XLogP2.15
TPSA172.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 169440039
N-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide
CID 156597245
N-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide
CID 170699597
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-hydroxypropyl] (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride
CID 169444002
N-[6-oxo-9-[2-(oxolan-2-yl)ethoxymethyl]-1H-purin-2-yl]acetamide
CID 136805600
9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one
CID 135829676
N-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 135962070
ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate
CID 135461884
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
N-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 153344791
2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
CID 135745173
[3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate
CID 135704742

Frequently Asked Questions

What is the IUPAC name of [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate?
The IUPAC name of [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate (CID 171381674) is [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate?
The canonical SMILES for [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate is [2H]C([2H])(OC(=O)c1ccc(OC)cc1)C([2H])(OCn1cnc2c(=O)[nH]c(NC(C)=O)nc21)C([2H])([2H])OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate?
The InChIKey is UQPNPXWQVALLQQ-HYBFCOGDSA-N. The full InChI is InChI=1S/C27H27N5O9/c1-16(33)29-27-30-23-22(24(34)31-27)28-14-32(23)15-41-21(12-39-25(35)17-4-8-19(37-2)9-5-17)13-40-26(36)18-6-10-20(38-3)11-7-18/h4-11,14,21H,12-13,15H2,1-3H3,(H2,29,30,31,33,34)/i12D2,13D2,21D.
What are the key properties of [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate?
[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate has a molecular weight of 570.57 g/mol, XLogP of 2.15, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate is sourced from PubChem (CID 171381674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).