2-(4-chlorophenyl)-N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]acetamide

C19H20ClN5O4 — CID 160915985

IUPAC2-(4-chlorophenyl)-N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]acetamide
SMILESCc1ncnc2c1ncn2C1OC(CNC(=O)Cc2ccc(Cl)cc2)C(O)C1O
InChIInChI=1S/C19H20ClN5O4/c1-10-15-18(23-8-22-10)25(9-24-15)19-17(28)16(27)13(29-19)7-21-14(26)6-11-2-4-12(20)5-3-11/h2-5,8-9,13,16-17,19,27-28H,6-7H2,1H3,(H,21,26)
InChIKeyYGSGDPSJYXJILO-UHFFFAOYSA-N
MW417.85 g/mol
LogP0.77
Rot. Bonds5

About 2-(4-chlorophenyl)-N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]acetamide

2-(4-chlorophenyl)-N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]acetamide (PubChem CID 160915985) has the molecular formula C19H20ClN5O4 and a molecular weight of 417.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]acetamide
PubChem CID160915985
Molecular FormulaC19H20ClN5O4
Molecular Weight417.85 g/mol
Exact Mass417.12
IUPAC Name2-(4-chlorophenyl)-N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]acetamide
SMILESCc1ncnc2c1ncn2C1OC(CNC(=O)Cc2ccc(Cl)cc2)C(O)C1O
InChIInChI=1S/C19H20ClN5O4/c1-10-15-18(23-8-22-10)25(9-24-15)19-17(28)16(27)13(29-19)7-21-14(26)6-11-2-4-12(20)5-3-11/h2-5,8-9,13,16-17,19,27-28H,6-7H2,1H3,(H,21,26)
InChIKeyYGSGDPSJYXJILO-UHFFFAOYSA-N
XLogP0.77
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol
CID 123301430
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol
CID 70869411
2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol
CID 159920700
(2S)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(methylamino)propanamide
CID 44601611
N-(2-aminoethyl)-2-[4-[[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]acetyl]amino]phenyl]acetamide
CID 22851632
2-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 66601547
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide
CID 44601593
(2R,3R,4S,5R)-2-[6-(4-chlorophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14803421
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 44601590
ethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate
CID 71045729
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylsulfanylbutanamide
CID 44601595

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]acetamide (CID 160915985) is 2-(4-chlorophenyl)-N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]acetamide is Cc1ncnc2c1ncn2C1OC(CNC(=O)Cc2ccc(Cl)cc2)C(O)C1O.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]acetamide?
The InChIKey is YGSGDPSJYXJILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O4/c1-10-15-18(23-8-22-10)25(9-24-15)19-17(28)16(27)13(29-19)7-21-14(26)6-11-2-4-12(20)5-3-11/h2-5,8-9,13,16-17,19,27-28H,6-7H2,1H3,(H,21,26).
What are the key properties of 2-(4-chlorophenyl)-N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]acetamide?
2-(4-chlorophenyl)-N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]acetamide has a molecular weight of 417.85 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 160915985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).