[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

C24H32N8O4 — CID 110154167

IUPAC[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
SMILESC[C@]1(O)CC2(CCN(C(=O)c3cccc(OCCN)c3)CC2)OC[C@@H]1n1cnc2c(N)nc(N)nc21
InChIInChI=1S/C24H32N8O4/c1-23(34)13-24(36-12-17(23)32-14-28-18-19(26)29-22(27)30-20(18)32)5-8-31(9-6-24)21(33)15-3-2-4-16(11-15)35-10-7-25/h2-4,11,14,17,34H,5-10,12-13,25H2,1H3,(H4,26,27,29,30)/t17-,23-/m0/s1
InChIKeyDSMQHQCWDGFDBE-SBUREZEXSA-N
MW496.57 g/mol
LogP0.72
Rot. Bonds5

About [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

[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 (PubChem CID 110154167) has the molecular formula C24H32N8O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID110154167
Molecular FormulaC24H32N8O4
Molecular Weight496.57 g/mol
Exact Mass496.25
IUPAC Name[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
SMILESC[C@]1(O)CC2(CCN(C(=O)c3cccc(OCCN)c3)CC2)OC[C@@H]1n1cnc2c(N)nc(N)nc21
InChIInChI=1S/C24H32N8O4/c1-23(34)13-24(36-12-17(23)32-14-28-18-19(26)29-22(27)30-20(18)32)5-8-31(9-6-24)21(33)15-3-2-4-16(11-15)35-10-7-25/h2-4,11,14,17,34H,5-10,12-13,25H2,1H3,(H4,26,27,29,30)/t17-,23-/m0/s1
InChIKeyDSMQHQCWDGFDBE-SBUREZEXSA-N
XLogP0.72
TPSA180.66 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [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 with MolForge

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Related Compounds

[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
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
[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
[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110162967
[(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
1-[(3R,4R)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-methylbenzimidazol-2-yl)butan-1-one
CID 110163539
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
(2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]hexan-1-one
CID 110154151
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-one
CID 110162959
2-[2-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid
CID 110158231
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-propylbenzimidazol-1-yl)ethanone
CID 110162961

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCCN)c3)CC2)OC[C@@H]1n1cnc2c(N)nc(N)nc21.
What is the InChIKey of [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?
The InChIKey is DSMQHQCWDGFDBE-SBUREZEXSA-N. The full InChI is InChI=1S/C24H32N8O4/c1-23(34)13-24(36-12-17(23)32-14-28-18-19(26)29-22(27)30-20(18)32)5-8-31(9-6-24)21(33)15-3-2-4-16(11-15)35-10-7-25/h2-4,11,14,17,34H,5-10,12-13,25H2,1H3,(H4,26,27,29,30)/t17-,23-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 496.57 g/mol, XLogP of 0.72, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 110154167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).