[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-chloroadamantane-1-carboxylate

C19H22ClN5O3 — CID 42896474

IUPAC[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-chloroadamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C19H22ClN5O3/c1-10(16(26)25-15-13-14(22-8-21-13)23-9-24-15)28-17(27)18-3-11-2-12(4-18)6-19(20,5-11)7-18/h8-12H,2-7H2,1H3,(H2,21,22,23,24,25,26)
InChIKeyRHHHULLVJSEFIL-UHFFFAOYSA-N
MW403.87 g/mol
LogP2.80
Rot. Bonds4

About [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-chloroadamantane-1-carboxylate

[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-chloroadamantane-1-carboxylate (PubChem CID 42896474) has the molecular formula C19H22ClN5O3 and a molecular weight of 403.87 g/mol. Its IUPAC name is [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-chloroadamantane-1-carboxylate
PubChem CID42896474
Molecular FormulaC19H22ClN5O3
Molecular Weight403.87 g/mol
Exact Mass403.14
IUPAC Name[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-chloroadamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C19H22ClN5O3/c1-10(16(26)25-15-13-14(22-8-21-13)23-9-24-15)28-17(27)18-3-11-2-12(4-18)6-19(20,5-11)7-18/h8-12H,2-7H2,1H3,(H2,21,22,23,24,25,26)
InChIKeyRHHHULLVJSEFIL-UHFFFAOYSA-N
XLogP2.80
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843907
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 21014081
(2S)-2-chloro-N-(7H-purin-6-yl)propanamide
CID 41214843
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 42901596
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448009
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate
CID 22108606
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate
CID 154759303
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 24573239
[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate
CID 41088748
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 98433231
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 23314777
[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 30090805

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-chloroadamantane-1-carboxylate?
The IUPAC name of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-chloroadamantane-1-carboxylate (CID 42896474) is [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-chloroadamantane-1-carboxylate?
The canonical SMILES for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-chloroadamantane-1-carboxylate is CC(OC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)C(=O)Nc1ncnc2nc[nH]c12.
What is the InChIKey of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-chloroadamantane-1-carboxylate?
The InChIKey is RHHHULLVJSEFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O3/c1-10(16(26)25-15-13-14(22-8-21-13)23-9-24-15)28-17(27)18-3-11-2-12(4-18)6-19(20,5-11)7-18/h8-12H,2-7H2,1H3,(H2,21,22,23,24,25,26).
What are the key properties of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-chloroadamantane-1-carboxylate?
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-chloroadamantane-1-carboxylate has a molecular weight of 403.87 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 42896474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).