N-(3-aminopropyl)-2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylpropanamide

C26H38N6O3S — CID 19764536

IUPACN-(3-aminopropyl)-2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylpropanamide
SMILESCCCn1c(=O)c2[nH]c(C(C)Cc3ccc(SC(C)C(=O)NCCCN)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C26H38N6O3S/c1-5-14-31-23-21(25(34)32(15-6-2)26(31)35)29-22(30-23)17(3)16-19-8-10-20(11-9-19)36-18(4)24(33)28-13-7-12-27/h8-11,17-18H,5-7,12-16,27H2,1-4H3,(H,28,33)(H,29,30)
InChIKeyWGTIPHUUVMFPET-UHFFFAOYSA-N
MW514.70 g/mol
LogP3.00
Rot. Bonds13

About N-(3-aminopropyl)-2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylpropanamide

N-(3-aminopropyl)-2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylpropanamide (PubChem CID 19764536) has the molecular formula C26H38N6O3S and a molecular weight of 514.70 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylpropanamide
PubChem CID19764536
Molecular FormulaC26H38N6O3S
Molecular Weight514.70 g/mol
Exact Mass514.27
IUPAC NameN-(3-aminopropyl)-2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylpropanamide
SMILESCCCn1c(=O)c2[nH]c(C(C)Cc3ccc(SC(C)C(=O)NCCCN)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C26H38N6O3S/c1-5-14-31-23-21(25(34)32(15-6-2)26(31)35)29-22(30-23)17(3)16-19-8-10-20(11-9-19)36-18(4)24(33)28-13-7-12-27/h8-11,17-18H,5-7,12-16,27H2,1-4H3,(H,28,33)(H,29,30)
InChIKeyWGTIPHUUVMFPET-UHFFFAOYSA-N
XLogP3.00
TPSA127.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.70
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylacetic acid
CID 19764567
tert-butyl (2S)-2-[[2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenoxy]acetyl]amino]propanoate
CID 131717898
1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane
CID 145498523
(2R)-6-amino-N-(2-aminoethyl)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide;2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid
CID 172784790
[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate
CID 25069791
(2S)-2-amino-3-(4-aminophenyl)-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]propanamide
CID 100985617
N-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]methyl]-2-[4-(2-methylpropyl)phenyl]acetamide
CID 142271669
2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid
CID 57052107
4-[3-[2-(4-hydroxyphenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 18767719
3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
CID 19699230
(2S)-2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]propanoic acid
CID 20600667
N-butyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43876418

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylpropanamide?
The IUPAC name of N-(3-aminopropyl)-2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylpropanamide (CID 19764536) is N-(3-aminopropyl)-2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(3-aminopropyl)-2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(3-aminopropyl)-2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylpropanamide is CCCn1c(=O)c2[nH]c(C(C)Cc3ccc(SC(C)C(=O)NCCCN)cc3)nc2n(CCC)c1=O.
What is the InChIKey of N-(3-aminopropyl)-2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylpropanamide?
The InChIKey is WGTIPHUUVMFPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O3S/c1-5-14-31-23-21(25(34)32(15-6-2)26(31)35)29-22(30-23)17(3)16-19-8-10-20(11-9-19)36-18(4)24(33)28-13-7-12-27/h8-11,17-18H,5-7,12-16,27H2,1-4H3,(H,28,33)(H,29,30).
What are the key properties of N-(3-aminopropyl)-2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylpropanamide?
N-(3-aminopropyl)-2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylpropanamide has a molecular weight of 514.70 g/mol, XLogP of 3.00, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylpropanamide is sourced from PubChem (CID 19764536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).