7-[(2S,3R,4R,5R)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolan-2-yl]-3H-furo[3,2-d]pyrimidin-4-one

C21H24N2O4 — CID 136602210

IUPAC7-[(2S,3R,4R,5R)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolan-2-yl]-3H-furo[3,2-d]pyrimidin-4-one
SMILESCC[C@H]1O[C@@H](c2coc3c(=O)[nH]cnc23)[C@](C)(OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C21H24N2O4/c1-4-16-13(2)21(3,26-10-14-8-6-5-7-9-14)19(27-16)15-11-25-18-17(15)22-12-23-20(18)24/h5-9,11-13,16,19H,4,10H2,1-3H3,(H,22,23,24)/t13-,16-,19+,21-/m1/s1
InChIKeyRKZQVSDSNZKRES-BNZQBYKSSA-N
MW368.43 g/mol
LogP3.98
Rot. Bonds5

About 7-[(2S,3R,4R,5R)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolan-2-yl]-3H-furo[3,2-d]pyrimidin-4-one

7-[(2S,3R,4R,5R)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolan-2-yl]-3H-furo[3,2-d]pyrimidin-4-one (PubChem CID 136602210) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 7-[(2S,3R,4R,5R)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolan-2-yl]-3H-furo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2S,3R,4R,5R)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolan-2-yl]-3H-furo[3,2-d]pyrimidin-4-one
PubChem CID136602210
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name7-[(2S,3R,4R,5R)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolan-2-yl]-3H-furo[3,2-d]pyrimidin-4-one
SMILESCC[C@H]1O[C@@H](c2coc3c(=O)[nH]cnc23)[C@](C)(OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C21H24N2O4/c1-4-16-13(2)21(3,26-10-14-8-6-5-7-9-14)19(27-16)15-11-25-18-17(15)22-12-23-20(18)24/h5-9,11-13,16,19H,4,10H2,1-3H3,(H,22,23,24)/t13-,16-,19+,21-/m1/s1
InChIKeyRKZQVSDSNZKRES-BNZQBYKSSA-N
XLogP3.98
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4R,5R)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolan-2-yl]-3H-furo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[(2S,3R,4R,5R)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolan-2-yl]-3H-furo[3,2-d]pyrimidin-4-one (CID 136602210) is 7-[(2S,3R,4R,5R)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolan-2-yl]-3H-furo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2S,3R,4R,5R)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolan-2-yl]-3H-furo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2S,3R,4R,5R)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolan-2-yl]-3H-furo[3,2-d]pyrimidin-4-one is CC[C@H]1O[C@@H](c2coc3c(=O)[nH]cnc23)[C@](C)(OCc2ccccc2)[C@@H]1C.
What is the InChIKey of 7-[(2S,3R,4R,5R)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolan-2-yl]-3H-furo[3,2-d]pyrimidin-4-one?
The InChIKey is RKZQVSDSNZKRES-BNZQBYKSSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-16-13(2)21(3,26-10-14-8-6-5-7-9-14)19(27-16)15-11-25-18-17(15)22-12-23-20(18)24/h5-9,11-13,16,19H,4,10H2,1-3H3,(H,22,23,24)/t13-,16-,19+,21-/m1/s1.
What are the key properties of 7-[(2S,3R,4R,5R)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolan-2-yl]-3H-furo[3,2-d]pyrimidin-4-one?
7-[(2S,3R,4R,5R)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolan-2-yl]-3H-furo[3,2-d]pyrimidin-4-one has a molecular weight of 368.43 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R,4R,5R)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolan-2-yl]-3H-furo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136602210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).