[(2R,3S,4R,5S)-3-acetyloxy-4-fluoro-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]-3,4-dimethyloxolan-2-yl]methyl benzoate

C29H30FN5O6 — CID 68979207

IUPAC[(2R,3S,4R,5S)-3-acetyloxy-4-fluoro-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]-3,4-dimethyloxolan-2-yl]methyl benzoate
SMILESCOc1ccccc1CNc1ncnc2c1ncn2[C@H]1O[C@H](COC(=O)c2ccccc2)[C@](C)(OC(C)=O)[C@@]1(C)F
InChIInChI=1S/C29H30FN5O6/c1-18(36)41-29(3)22(15-39-26(37)19-10-6-5-7-11-19)40-27(28(29,2)30)35-17-34-23-24(32-16-33-25(23)35)31-14-20-12-8-9-13-21(20)38-4/h5-13,16-17,22,27H,14-15H2,1-4H3,(H,31,32,33)/t22-,27+,28+,29+/m1/s1
InChIKeyYECRVUSBBOXMOV-GDNYIZLESA-N
MW563.59 g/mol
LogP4.25
Rot. Bonds9

About [(2R,3S,4R,5S)-3-acetyloxy-4-fluoro-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]-3,4-dimethyloxolan-2-yl]methyl benzoate

[(2R,3S,4R,5S)-3-acetyloxy-4-fluoro-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]-3,4-dimethyloxolan-2-yl]methyl benzoate (PubChem CID 68979207) has the molecular formula C29H30FN5O6 and a molecular weight of 563.59 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3-acetyloxy-4-fluoro-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]-3,4-dimethyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3-acetyloxy-4-fluoro-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]-3,4-dimethyloxolan-2-yl]methyl benzoate
PubChem CID68979207
Molecular FormulaC29H30FN5O6
Molecular Weight563.59 g/mol
Exact Mass563.22
IUPAC Name[(2R,3S,4R,5S)-3-acetyloxy-4-fluoro-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]-3,4-dimethyloxolan-2-yl]methyl benzoate
SMILESCOc1ccccc1CNc1ncnc2c1ncn2[C@H]1O[C@H](COC(=O)c2ccccc2)[C@](C)(OC(C)=O)[C@@]1(C)F
InChIInChI=1S/C29H30FN5O6/c1-18(36)41-29(3)22(15-39-26(37)19-10-6-5-7-11-19)40-27(28(29,2)30)35-17-34-23-24(32-16-33-25(23)35)31-14-20-12-8-9-13-21(20)38-4/h5-13,16-17,22,27H,14-15H2,1-4H3,(H,31,32,33)/t22-,27+,28+,29+/m1/s1
InChIKeyYECRVUSBBOXMOV-GDNYIZLESA-N
XLogP4.25
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.59
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3-acetyloxy-4-fluoro-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]-3,4-dimethyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5S)-3-acetyloxy-4-fluoro-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]-3,4-dimethyloxolan-2-yl]methyl benzoate (CID 68979207) is [(2R,3S,4R,5S)-3-acetyloxy-4-fluoro-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]-3,4-dimethyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5S)-3-acetyloxy-4-fluoro-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]-3,4-dimethyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5S)-3-acetyloxy-4-fluoro-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]-3,4-dimethyloxolan-2-yl]methyl benzoate is COc1ccccc1CNc1ncnc2c1ncn2[C@H]1O[C@H](COC(=O)c2ccccc2)[C@](C)(OC(C)=O)[C@@]1(C)F.
What is the InChIKey of [(2R,3S,4R,5S)-3-acetyloxy-4-fluoro-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]-3,4-dimethyloxolan-2-yl]methyl benzoate?
The InChIKey is YECRVUSBBOXMOV-GDNYIZLESA-N. The full InChI is InChI=1S/C29H30FN5O6/c1-18(36)41-29(3)22(15-39-26(37)19-10-6-5-7-11-19)40-27(28(29,2)30)35-17-34-23-24(32-16-33-25(23)35)31-14-20-12-8-9-13-21(20)38-4/h5-13,16-17,22,27H,14-15H2,1-4H3,(H,31,32,33)/t22-,27+,28+,29+/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-3-acetyloxy-4-fluoro-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]-3,4-dimethyloxolan-2-yl]methyl benzoate?
[(2R,3S,4R,5S)-3-acetyloxy-4-fluoro-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]-3,4-dimethyloxolan-2-yl]methyl benzoate has a molecular weight of 563.59 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3-acetyloxy-4-fluoro-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]-3,4-dimethyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 68979207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).