N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide

C23H31N7O4S2 — CID 123949645

IUPACN'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide
SMILESCOCCSSCCNC(=O)CCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C23H31N7O4S2/c1-33-10-12-36-35-11-9-25-18(31)3-2-4-19(32)26-13-16-5-7-17(8-6-16)14-34-22-20-21(28-15-27-20)29-23(24)30-22/h5-8,15H,2-4,9-14H2,1H3,(H,25,31)(H,26,32)(H3,24,27,28,29,30)
InChIKeyUAECZZDTPNLZMT-UHFFFAOYSA-N
MW533.68 g/mol
LogP2.44
Rot. Bonds16

About N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide

N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide (PubChem CID 123949645) has the molecular formula C23H31N7O4S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide.

Molecular Properties

Compound NameN'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide
PubChem CID123949645
Molecular FormulaC23H31N7O4S2
Molecular Weight533.68 g/mol
Exact Mass533.19
IUPAC NameN'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide
SMILESCOCCSSCCNC(=O)CCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C23H31N7O4S2/c1-33-10-12-36-35-11-9-25-18(31)3-2-4-19(32)26-13-16-5-7-17(8-6-16)14-34-22-20-21(28-15-27-20)29-23(24)30-22/h5-8,15H,2-4,9-14H2,1H3,(H,25,31)(H,26,32)(H3,24,27,28,29,30)
InChIKeyUAECZZDTPNLZMT-UHFFFAOYSA-N
XLogP2.44
TPSA157.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-propylpentanediamide
CID 144895016
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide
CID 91133793
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pent-4-ynamide
CID 126713585
N'-[[4-[[2-amino-7-[1-(2-nitrophenyl)ethyl]purin-6-yl]oxymethyl]phenyl]methyl]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide
CID 71011405
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[3,7-bis(dimethylamino)-5,5-di(propan-2-yl)benzo[b][1]benzosilin-10-ylidene]butanamide
CID 142608815
4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde
CID 10107108
6-[[4-(2-aminoethyl)phenyl]methoxy]-7H-purin-2-amine
CID 146985461
2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-aminocarbamate
CID 118283846
(2E)-3-[4-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid
CID 158063190
CID 161190945
CID 161190945
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)acetamide
CID 153131153
2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
CID 138666877

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide?
The IUPAC name of N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide (CID 123949645) is N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide.
What is the SMILES notation for N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide?
The canonical SMILES for N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide is COCCSSCCNC(=O)CCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.
What is the InChIKey of N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide?
The InChIKey is UAECZZDTPNLZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O4S2/c1-33-10-12-36-35-11-9-25-18(31)3-2-4-19(32)26-13-16-5-7-17(8-6-16)14-34-22-20-21(28-15-27-20)29-23(24)30-22/h5-8,15H,2-4,9-14H2,1H3,(H,25,31)(H,26,32)(H3,24,27,28,29,30).
What are the key properties of N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide?
N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide has a molecular weight of 533.68 g/mol, XLogP of 2.44, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide is sourced from PubChem (CID 123949645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).