4-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]-N-ethylbenzamide

C19H23N7O5 — CID 57092714

IUPAC4-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)C(O)C4O)c3n2)cc1
InChIInChI=1S/C19H23N7O5/c1-2-21-17(30)9-3-5-10(6-4-9)23-19-24-15(20)12-16(25-19)26(8-22-12)18-14(29)13(28)11(7-27)31-18/h3-6,8,11,13-14,18,27-29H,2,7H2,1H3,(H,21,30)(H3,20,23,24,25)/t11-,13?,14?,18-/m1/s1
InChIKeyIEWRYHJGYHHRTR-HDPKWDCASA-N
MW429.44 g/mol
LogP-0.49
Rot. Bonds6

About 4-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]-N-ethylbenzamide

4-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]-N-ethylbenzamide (PubChem CID 57092714) has the molecular formula C19H23N7O5 and a molecular weight of 429.44 g/mol. Its IUPAC name is 4-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]-N-ethylbenzamide
PubChem CID57092714
Molecular FormulaC19H23N7O5
Molecular Weight429.44 g/mol
Exact Mass429.18
IUPAC Name4-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)C(O)C4O)c3n2)cc1
InChIInChI=1S/C19H23N7O5/c1-2-21-17(30)9-3-5-10(6-4-9)23-19-24-15(20)12-16(25-19)26(8-22-12)18-14(29)13(28)11(7-27)31-18/h3-6,8,11,13-14,18,27-29H,2,7H2,1H3,(H,21,30)(H3,20,23,24,25)/t11-,13?,14?,18-/m1/s1
InChIKeyIEWRYHJGYHHRTR-HDPKWDCASA-N
XLogP-0.49
TPSA180.67 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500429.44
LogP ≤ 5-0.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,5R)-2-(6-amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57273473
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(2R,3R,4S,5R)-2-[6-amino-2-(2-ethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67567563
(3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876626
(2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70397853
N-[4-[(E)-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]phenyl]acetamide
CID 155551482
(2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 172852038
[4-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2-carbonyl]phenyl]-phenylmethanone
CID 91086762
(2S,3S,4S,5R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673513
(3R,4S,5R)-2-[6-amino-2-(3-hydroxypropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876513

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]-N-ethylbenzamide?
The IUPAC name of 4-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]-N-ethylbenzamide (CID 57092714) is 4-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]-N-ethylbenzamide.
What is the SMILES notation for 4-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]-N-ethylbenzamide?
The canonical SMILES for 4-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]-N-ethylbenzamide is CCNC(=O)c1ccc(Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)C(O)C4O)c3n2)cc1.
What is the InChIKey of 4-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]-N-ethylbenzamide?
The InChIKey is IEWRYHJGYHHRTR-HDPKWDCASA-N. The full InChI is InChI=1S/C19H23N7O5/c1-2-21-17(30)9-3-5-10(6-4-9)23-19-24-15(20)12-16(25-19)26(8-22-12)18-14(29)13(28)11(7-27)31-18/h3-6,8,11,13-14,18,27-29H,2,7H2,1H3,(H,21,30)(H3,20,23,24,25)/t11-,13?,14?,18-/m1/s1.
What are the key properties of 4-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]-N-ethylbenzamide?
4-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]-N-ethylbenzamide has a molecular weight of 429.44 g/mol, XLogP of -0.49, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]-N-ethylbenzamide is sourced from PubChem (CID 57092714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).