N-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide

C11H15N5O3S — CID 135891904

IUPACN-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide
SMILESCOCCCNC(=O)CSc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H15N5O3S/c1-19-4-2-3-12-7(17)5-20-11-15-9-8(10(18)16-11)13-6-14-9/h6H,2-5H2,1H3,(H,12,17)(H2,13,14,15,16,18)
InChIKeyMQHPAOLZLQAGHH-UHFFFAOYSA-N
MW297.34 g/mol
LogP-0.11
Rot. Bonds7

About N-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide

N-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide (PubChem CID 135891904) has the molecular formula C11H15N5O3S and a molecular weight of 297.34 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide
PubChem CID135891904
Molecular FormulaC11H15N5O3S
Molecular Weight297.34 g/mol
Exact Mass297.09
IUPAC NameN-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide
SMILESCOCCCNC(=O)CSc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H15N5O3S/c1-19-4-2-3-12-7(17)5-20-11-15-9-8(10(18)16-11)13-6-14-9/h6H,2-5H2,1H3,(H,12,17)(H2,13,14,15,16,18)
InChIKeyMQHPAOLZLQAGHH-UHFFFAOYSA-N
XLogP-0.11
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid
CID 135891851
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
CID 135525865
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
CID 34375248
ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate
CID 135891893
2-pentylsulfanyl-1,7-dihydropurin-6-one
CID 135469329
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
CID 24681455
N-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide
CID 135999042
2-(7H-purin-6-ylsulfanyl)-N-[5-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]pentyl]acetamide
CID 21026812
N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135700816
N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide
CID 135705847
2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propylacetamide
CID 135630811
2-(methoxymethyl)-1,7-dihydropurin-6-one
CID 150327797

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide (CID 135891904) is N-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide is COCCCNC(=O)CSc1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of N-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide?
The InChIKey is MQHPAOLZLQAGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3S/c1-19-4-2-3-12-7(17)5-20-11-15-9-8(10(18)16-11)13-6-14-9/h6H,2-5H2,1H3,(H,12,17)(H2,13,14,15,16,18).
What are the key properties of N-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide?
N-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide has a molecular weight of 297.34 g/mol, XLogP of -0.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135891904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).