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

C18H18N6O3 — CID 133112498

IUPAC(3aR,6aS)-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+/m1/s1
InChIKeyOWMVJCPTKRSYFZ-OCCSQVGLSA-N
MW366.38 g/mol
LogP1.57
Rot. Bonds4

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

(3aR,6aS)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 133112498) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is (3aR,6aS)-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(3aR,6aS)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID133112498
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name(3aR,6aS)-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+/m1/s1
InChIKeyOWMVJCPTKRSYFZ-OCCSQVGLSA-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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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-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 (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) is (3aR,6aS)-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 (3aR,6aS)-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 (3aR,6aS)-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 (3aR,6aS)-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-OCCSQVGLSA-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+/m1/s1.
What are the key properties of (3aR,6aS)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aR,6aS)-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 (3aR,6aS)-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 133112498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).