7-[(3S,4S,6R)-1-[4-(aminomethyl)benzoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride

C22H29ClN6O5 — CID 171687690

IUPAC7-[(3S,4S,6R)-1-[4-(aminomethyl)benzoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2[C@H]2CN(C(=O)c3ccc(CN)cc3)C[C@H](O)C[C@]2(C)O)n(C)c1=O
InChIInChI=1S/C22H28N6O5.ClH/c1-22(33)8-15(29)10-27(19(30)14-6-4-13(9-23)5-7-14)11-16(22)28-12-24-18-17(28)20(31)26(3)21(32)25(18)2;/h4-7,12,15-16,29,33H,8-11,23H2,1-3H3;1H/t15-,16+,22+;/m1./s1
InChIKeyPZRSMVMZPDOMGE-QJMBPBJNSA-N
MW492.96 g/mol
LogP-0.49
Rot. Bonds3

About 7-[(3S,4S,6R)-1-[4-(aminomethyl)benzoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride

7-[(3S,4S,6R)-1-[4-(aminomethyl)benzoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride (PubChem CID 171687690) has the molecular formula C22H29ClN6O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is 7-[(3S,4S,6R)-1-[4-(aminomethyl)benzoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-[(3S,4S,6R)-1-[4-(aminomethyl)benzoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
PubChem CID171687690
Molecular FormulaC22H29ClN6O5
Molecular Weight492.96 g/mol
Exact Mass492.19
IUPAC Name7-[(3S,4S,6R)-1-[4-(aminomethyl)benzoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2[C@H]2CN(C(=O)c3ccc(CN)cc3)C[C@H](O)C[C@]2(C)O)n(C)c1=O
InChIInChI=1S/C22H28N6O5.ClH/c1-22(33)8-15(29)10-27(19(30)14-6-4-13(9-23)5-7-14)11-16(22)28-12-24-18-17(28)20(31)26(3)21(32)25(18)2;/h4-7,12,15-16,29,33H,8-11,23H2,1-3H3;1H/t15-,16+,22+;/m1./s1
InChIKeyPZRSMVMZPDOMGE-QJMBPBJNSA-N
XLogP-0.49
TPSA148.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[(3R,4R,6S)-1-(3H-benzimidazole-5-carbonyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione
CID 110162969
7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione
CID 155989804
7-[(3R,4R)-9-[3-(aminomethyl)benzoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 171699963
7-[(3R,4R,6S)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione
CID 110162975
9-[(3R,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione
CID 110154591
[3-(2-aminoethoxy)phenyl]-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]methanone
CID 110154548
7-[(3R,4R)-4-hydroxy-4-methyl-9-[3-[2-(methylamino)ethoxy]benzoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 171688513
[4-(aminomethyl)phenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone;hydrochloride
CID 119328198
7-[(3S,4S)-4-hydroxy-4-methyl-1-[2-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]piperidin-3-yl]-1,3-dimethylpurine-2,6-dione
CID 110163482
7-[(3R,4R,6R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3,6-dihydroxy-3-methylazepan-4-yl]-1,3-dimethylpurine-2,6-dione
CID 110160554
7-[(3S,4S)-1-[4-(1-ethylbenzimidazol-2-yl)butanoyl]-4-hydroxy-4-methylpiperidin-3-yl]-1,3-dimethylpurine-2,6-dione
CID 110163486
[4-(aminomethyl)phenyl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 171357957

Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4S,6R)-1-[4-(aminomethyl)benzoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 7-[(3S,4S,6R)-1-[4-(aminomethyl)benzoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride (CID 171687690) is 7-[(3S,4S,6R)-1-[4-(aminomethyl)benzoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 7-[(3S,4S,6R)-1-[4-(aminomethyl)benzoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 7-[(3S,4S,6R)-1-[4-(aminomethyl)benzoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride is Cl.Cn1c(=O)c2c(ncn2[C@H]2CN(C(=O)c3ccc(CN)cc3)C[C@H](O)C[C@]2(C)O)n(C)c1=O.
What is the InChIKey of 7-[(3S,4S,6R)-1-[4-(aminomethyl)benzoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The InChIKey is PZRSMVMZPDOMGE-QJMBPBJNSA-N. The full InChI is InChI=1S/C22H28N6O5.ClH/c1-22(33)8-15(29)10-27(19(30)14-6-4-13(9-23)5-7-14)11-16(22)28-12-24-18-17(28)20(31)26(3)21(32)25(18)2;/h4-7,12,15-16,29,33H,8-11,23H2,1-3H3;1H/t15-,16+,22+;/m1./s1.
What are the key properties of 7-[(3S,4S,6R)-1-[4-(aminomethyl)benzoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
7-[(3S,4S,6R)-1-[4-(aminomethyl)benzoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride has a molecular weight of 492.96 g/mol, XLogP of -0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,4S,6R)-1-[4-(aminomethyl)benzoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 171687690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).