(4S)-5,5-dimethyl-3-[4-(8-oxo-7H-purin-9-yl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one

C22H25N5O3 — CID 71681649

IUPAC(4S)-5,5-dimethyl-3-[4-(8-oxo-7H-purin-9-yl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C2CCC(n3c(=O)[nH]c4cncnc43)CC2)[C@H]1c1ccccc1
InChIInChI=1S/C22H25N5O3/c1-22(2)18(14-6-4-3-5-7-14)26(21(29)30-22)15-8-10-16(11-9-15)27-19-17(25-20(27)28)12-23-13-24-19/h3-7,12-13,15-16,18H,8-11H2,1-2H3,(H,25,28)/t15?,16?,18-/m0/s1
InChIKeyAQSATLITSNDZSM-HTWSVDAQSA-N
MW407.47 g/mol
LogP3.58
Rot. Bonds3

About (4S)-5,5-dimethyl-3-[4-(8-oxo-7H-purin-9-yl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-5,5-dimethyl-3-[4-(8-oxo-7H-purin-9-yl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 71681649) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-3-[4-(8-oxo-7H-purin-9-yl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-3-[4-(8-oxo-7H-purin-9-yl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID71681649
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name(4S)-5,5-dimethyl-3-[4-(8-oxo-7H-purin-9-yl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C2CCC(n3c(=O)[nH]c4cncnc43)CC2)[C@H]1c1ccccc1
InChIInChI=1S/C22H25N5O3/c1-22(2)18(14-6-4-3-5-7-14)26(21(29)30-22)15-8-10-16(11-9-15)27-19-17(25-20(27)28)12-23-13-24-19/h3-7,12-13,15-16,18H,8-11H2,1-2H3,(H,25,28)/t15?,16?,18-/m0/s1
InChIKeyAQSATLITSNDZSM-HTWSVDAQSA-N
XLogP3.58
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-3-[4-(8-oxo-7H-purin-9-yl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-5,5-dimethyl-3-[4-(8-oxo-7H-purin-9-yl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one (CID 71681649) is (4S)-5,5-dimethyl-3-[4-(8-oxo-7H-purin-9-yl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-5,5-dimethyl-3-[4-(8-oxo-7H-purin-9-yl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-5,5-dimethyl-3-[4-(8-oxo-7H-purin-9-yl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one is CC1(C)OC(=O)N(C2CCC(n3c(=O)[nH]c4cncnc43)CC2)[C@H]1c1ccccc1.
What is the InChIKey of (4S)-5,5-dimethyl-3-[4-(8-oxo-7H-purin-9-yl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is AQSATLITSNDZSM-HTWSVDAQSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-22(2)18(14-6-4-3-5-7-14)26(21(29)30-22)15-8-10-16(11-9-15)27-19-17(25-20(27)28)12-23-13-24-19/h3-7,12-13,15-16,18H,8-11H2,1-2H3,(H,25,28)/t15?,16?,18-/m0/s1.
What are the key properties of (4S)-5,5-dimethyl-3-[4-(8-oxo-7H-purin-9-yl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-5,5-dimethyl-3-[4-(8-oxo-7H-purin-9-yl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 407.47 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-3-[4-(8-oxo-7H-purin-9-yl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71681649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).