N-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C14H22N6O3 — CID 153344791

IUPACN-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCOC(CN)CCn1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
InChIInChI=1S/C14H22N6O3/c1-8(2)12(21)18-14-17-11-10(13(22)19-14)16-7-20(11)5-4-9(6-15)23-3/h7-9H,4-6,15H2,1-3H3,(H2,17,18,19,21,22)
InChIKeyYNZRSBAIUKYOIK-UHFFFAOYSA-N
MW322.37 g/mol
LogP0.08
Rot. Bonds7

About N-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 153344791) has the molecular formula C14H22N6O3 and a molecular weight of 322.37 g/mol. Its IUPAC name is N-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID153344791
Molecular FormulaC14H22N6O3
Molecular Weight322.37 g/mol
Exact Mass322.18
IUPAC NameN-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCOC(CN)CCn1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
InChIInChI=1S/C14H22N6O3/c1-8(2)12(21)18-14-17-11-10(13(22)19-14)16-7-20(11)5-4-9(6-15)23-3/h7-9H,4-6,15H2,1-3H3,(H2,17,18,19,21,22)
InChIKeyYNZRSBAIUKYOIK-UHFFFAOYSA-N
XLogP0.08
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(E)-5-hydroxy-4-methoxy-3-[[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]methyl]pent-2-enoic acid
CID 170586995
N-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174183784
ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate
CID 135461884
ethane;[9-(4-hydroxy-3-methoxybutyl)-6-oxo-1H-purin-2-yl]azanide;iridium
CID 169190538
N-[9-[[(3R,4S)-3,4-dihydroxyoxolan-3-yl]methyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174070194
N-[9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-methoxyoxan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167508895
N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 169440039
2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide
CID 155045334
(2,5-dioxopyrrolidin-1-yl) (2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 135548231
N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;hydrochloride
CID 170587112
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
[(1S,2R,3S,5R)-3-ethyl-2-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclopentyl] hydrogen carbonate
CID 158958371

Frequently Asked Questions

What is the IUPAC name of N-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 153344791) is N-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide is COC(CN)CCn1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.
What is the InChIKey of N-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is YNZRSBAIUKYOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O3/c1-8(2)12(21)18-14-17-11-10(13(22)19-14)16-7-20(11)5-4-9(6-15)23-3/h7-9H,4-6,15H2,1-3H3,(H2,17,18,19,21,22).
What are the key properties of N-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 322.37 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 153344791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).