(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C18H18N6O3 — CID 56871667

IUPAC(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCOc1ccccc1CN1C(=O)O[C@@H]2CN(c3ncnc4nc[nH]c34)C[C@@H]21
InChIInChI=1S/C18H18N6O3/c1-26-13-5-3-2-4-11(13)6-24-12-7-23(8-14(12)27-18(24)25)17-15-16(20-9-19-15)21-10-22-17/h2-5,9-10,12,14H,6-8H2,1H3,(H,19,20,21,22)/t12-,14+/m0/s1
InChIKeyOWMVJCPTKRSYFZ-GXTWGEPZSA-N
MW366.38 g/mol
LogP1.57
Rot. Bonds4

About (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 56871667) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID56871667
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCOc1ccccc1CN1C(=O)O[C@@H]2CN(c3ncnc4nc[nH]c34)C[C@@H]21
InChIInChI=1S/C18H18N6O3/c1-26-13-5-3-2-4-11(13)6-24-12-7-23(8-14(12)27-18(24)25)17-15-16(20-9-19-15)21-10-22-17/h2-5,9-10,12,14H,6-8H2,1H3,(H,19,20,21,22)/t12-,14+/m0/s1
InChIKeyOWMVJCPTKRSYFZ-GXTWGEPZSA-N
XLogP1.57
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3aR,6aS)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133112498
(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 42566146
(3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 28925110
8-methoxyimidazo[1,2-a]pyridine;6-pyrrolidin-1-yl-7H-purine
CID 143922901
(1S,5R)-3-(7H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72916913
8-methoxynaphthalen-2-ol;6-pyrrolidin-1-yl-7H-purine
CID 143922929
(3R,4S)-4-(3-methoxyphenyl)-1-(7H-purin-6-yl)pyrrolidin-3-amine
CID 72851598
6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine
CID 163350823
(E)-3-(2-methoxyphenyl)-N-methylprop-2-enamide;6-pyrrolidin-1-yl-7H-purine
CID 143922864
3-[(2-methylphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 115007131
5-(aminomethyl)-3-[(2-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 75365946
(2R)-2-ethyl-4-(7H-purin-6-yl)morpholine
CID 94145887

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 56871667) is (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is COc1ccccc1CN1C(=O)O[C@@H]2CN(c3ncnc4nc[nH]c34)C[C@@H]21.
What is the InChIKey of (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is OWMVJCPTKRSYFZ-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H18N6O3/c1-26-13-5-3-2-4-11(13)6-24-12-7-23(8-14(12)27-18(24)25)17-15-16(20-9-19-15)21-10-22-17/h2-5,9-10,12,14H,6-8H2,1H3,(H,19,20,21,22)/t12-,14+/m0/s1.
What are the key properties of (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 366.38 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 56871667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).