N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide

C22H28N6O5 — CID 134457085

IUPACN-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1
InChIInChI=1S/C22H28N6O5/c1-27(2)20-18-21(24-11-23-20)28(12-25-18)22-19(31)17(15(10-29)33-22)26-16(30)9-6-13-4-7-14(32-3)8-5-13/h4-5,7-8,11-12,15,17,19,22,29,31H,6,9-10H2,1-3H3,(H,26,30)
InChIKeyZCQZGIBBLSZPPC-UHFFFAOYSA-N
MW456.50 g/mol
LogP0.27
Rot. Bonds8

About N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide

N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide (PubChem CID 134457085) has the molecular formula C22H28N6O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
PubChem CID134457085
Molecular FormulaC22H28N6O5
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC NameN-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1
InChIInChI=1S/C22H28N6O5/c1-27(2)20-18-21(24-11-23-20)28(12-25-18)22-19(31)17(15(10-29)33-22)26-16(30)9-6-13-4-7-14(32-3)8-5-13/h4-5,7-8,11-12,15,17,19,22,29,31H,6,9-10H2,1-3H3,(H,26,30)
InChIKeyZCQZGIBBLSZPPC-UHFFFAOYSA-N
XLogP0.27
TPSA134.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-amino-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 6602487
2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;dihydrochloride
CID 2724364
(2S)-2-amino-N-[(2S,3S,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 177378037
(2R)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide
CID 101259169
(5S)-5-amino-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(4-methylphenyl)-4-oxohexanamide;(2R,4R,5S)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol;(5S)-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-methyl-6-(4-methylphenyl)-4-oxohexanamide;(5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoic acid;(2S)-3-(4-methoxyphenyl)-2-methylpropanoic acid;methyl (5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoate
CID 160814294
[1-[[(2R,3R,4S,5S)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azanium
CID 25201034
3-[[2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 21147309
tert-butyl N-[(2S)-6-acetamido-1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 118303851
2-amino-3-(4-azidophenyl)-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide
CID 53463361
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pent-4-ynamide
CID 71576476
(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
N-[(1S,3S,4S,5S)-1-[6-(dimethylamino)purin-9-yl]-4-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-3-(4-methoxyphenyl)propanamide
CID 135306962

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide (CID 134457085) is N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1.
What is the InChIKey of N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is ZCQZGIBBLSZPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O5/c1-27(2)20-18-21(24-11-23-20)28(12-25-18)22-19(31)17(15(10-29)33-22)26-16(30)9-6-13-4-7-14(32-3)8-5-13/h4-5,7-8,11-12,15,17,19,22,29,31H,6,9-10H2,1-3H3,(H,26,30).
What are the key properties of N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide?
N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 456.50 g/mol, XLogP of 0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 134457085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).