[3-(2-aminoethoxy)phenyl]-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]methanone

C21H28N8O4 — CID 110154548

IUPAC[3-(2-aminoethoxy)phenyl]-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]methanone
SMILESC[C@@]1(O)C[C@H](O)CN(C(=O)c2cccc(OCCN)c2)C[C@H]1n1cnc2c(N)nc(N)nc21
InChIInChI=1S/C21H28N8O4/c1-21(32)8-13(30)9-28(19(31)12-3-2-4-14(7-12)33-6-5-22)10-15(21)29-11-25-16-17(23)26-20(24)27-18(16)29/h2-4,7,11,13,15,30,32H,5-6,8-10,22H2,1H3,(H4,23,24,26,27)/t13-,15+,21+/m0/s1
InChIKeyWNWZPCQPXJXNCD-QDUSTFBWSA-N
MW456.51 g/mol
LogP-0.47
Rot. Bonds5

About [3-(2-aminoethoxy)phenyl]-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]methanone

[3-(2-aminoethoxy)phenyl]-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]methanone (PubChem CID 110154548) has the molecular formula C21H28N8O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is [3-(2-aminoethoxy)phenyl]-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-aminoethoxy)phenyl]-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]methanone
PubChem CID110154548
Molecular FormulaC21H28N8O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC Name[3-(2-aminoethoxy)phenyl]-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]methanone
SMILESC[C@@]1(O)C[C@H](O)CN(C(=O)c2cccc(OCCN)c2)C[C@H]1n1cnc2c(N)nc(N)nc21
InChIInChI=1S/C21H28N8O4/c1-21(32)8-13(30)9-28(19(31)12-3-2-4-14(7-12)33-6-5-22)10-15(21)29-11-25-16-17(23)26-20(24)27-18(16)29/h2-4,7,11,13,15,30,32H,5-6,8-10,22H2,1H3,(H4,23,24,26,27)/t13-,15+,21+/m0/s1
InChIKeyWNWZPCQPXJXNCD-QDUSTFBWSA-N
XLogP-0.47
TPSA191.66 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 5-0.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

[3-(2-aminoethoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 110154167
[3-(3-aminopropoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 110158267
2-[1-[2-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 110154552
2-[1-[2-[(3S,4S,6R)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 110154551
[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 155989811
[3-(2-aminoethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 28761599
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 79410069
4-amino-1-[(3S,4S)-9-[3-(2-aminoethoxy)benzoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one
CID 110154172
7-[(3R,4R,6S)-1-(3H-benzimidazole-5-carbonyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione
CID 110162969
[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(2-aminoethoxy)phenyl]methanone
CID 155984245
1-[(3R,4R)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 175661408
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethoxy)phenyl]-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]methanone?
The IUPAC name of [3-(2-aminoethoxy)phenyl]-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]methanone (CID 110154548) is [3-(2-aminoethoxy)phenyl]-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]methanone.
What is the SMILES notation for [3-(2-aminoethoxy)phenyl]-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]methanone?
The canonical SMILES for [3-(2-aminoethoxy)phenyl]-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]methanone is C[C@@]1(O)C[C@H](O)CN(C(=O)c2cccc(OCCN)c2)C[C@H]1n1cnc2c(N)nc(N)nc21.
What is the InChIKey of [3-(2-aminoethoxy)phenyl]-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]methanone?
The InChIKey is WNWZPCQPXJXNCD-QDUSTFBWSA-N. The full InChI is InChI=1S/C21H28N8O4/c1-21(32)8-13(30)9-28(19(31)12-3-2-4-14(7-12)33-6-5-22)10-15(21)29-11-25-16-17(23)26-20(24)27-18(16)29/h2-4,7,11,13,15,30,32H,5-6,8-10,22H2,1H3,(H4,23,24,26,27)/t13-,15+,21+/m0/s1.
What are the key properties of [3-(2-aminoethoxy)phenyl]-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]methanone?
[3-(2-aminoethoxy)phenyl]-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]methanone has a molecular weight of 456.51 g/mol, XLogP of -0.47, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethoxy)phenyl]-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]methanone is sourced from PubChem (CID 110154548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).