5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C19H21ClN6O4 — CID 580397

IUPAC5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)C1OC(n2cnc3c(NCc4cccc(Cl)c4)ncnc32)C(O)C1O
InChIInChI=1S/C19H21ClN6O4/c1-2-21-18(29)15-13(27)14(28)19(30-15)26-9-25-12-16(23-8-24-17(12)26)22-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-15,19,27-28H,2,7H2,1H3,(H,21,29)(H,22,23,24)
InChIKeyDRYOMODYNGMXFC-UHFFFAOYSA-N
MW432.87 g/mol
LogP0.85
Rot. Bonds6

About 5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 580397) has the molecular formula C19H21ClN6O4 and a molecular weight of 432.87 g/mol. Its IUPAC name is 5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID580397
Molecular FormulaC19H21ClN6O4
Molecular Weight432.87 g/mol
Exact Mass432.13
IUPAC Name5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)C1OC(n2cnc3c(NCc4cccc(Cl)c4)ncnc32)C(O)C1O
InChIInChI=1S/C19H21ClN6O4/c1-2-21-18(29)15-13(27)14(28)19(30-15)26-9-25-12-16(23-8-24-17(12)26)22-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-15,19,27-28H,2,7H2,1H3,(H,21,29)(H,22,23,24)
InChIKeyDRYOMODYNGMXFC-UHFFFAOYSA-N
XLogP0.85
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(3-nitrophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 10049042
(2R,3S,4S,5R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397953
(2S,3S,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 101033167
3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid
CID 46876336
(2S,3S,4R,5R)-N,3,4-trihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 164562562
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
CID 164562335
3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
CID 175465026
(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-[(3-chlorophenyl)methyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 44593259
(2S,3S,4R,5R)-5-[6-[(3-bromophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 164562571
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide;prop-1-en-2-olate
CID 86640716
(2S,3S,4R,5R)-N-ethyl-5-[6-[(3-fluorophenyl)carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
CID 10551314
(2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 11795673

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of 5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 580397) is 5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for 5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for 5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)C1OC(n2cnc3c(NCc4cccc(Cl)c4)ncnc32)C(O)C1O.
What is the InChIKey of 5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is DRYOMODYNGMXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O4/c1-2-21-18(29)15-13(27)14(28)19(30-15)26-9-25-12-16(23-8-24-17(12)26)22-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-15,19,27-28H,2,7H2,1H3,(H,21,29)(H,22,23,24).
What are the key properties of 5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 432.87 g/mol, XLogP of 0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 580397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).