tert-butyl N-benzyl-N-[9-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurin-6-yl]carbamate

C23H28FN5O4 — CID 142389063

IUPACtert-butyl N-benzyl-N-[9-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurin-6-yl]carbamate
SMILESCc1nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c2ncn(C3OC(CO)CC3F)c2n1
InChIInChI=1S/C23H28FN5O4/c1-14-26-19(28(22(31)33-23(2,3)4)11-15-8-6-5-7-9-15)18-20(27-14)29(13-25-18)21-17(24)10-16(12-30)32-21/h5-9,13,16-17,21,30H,10-12H2,1-4H3
InChIKeyZAQVJWCZCRBVDA-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.69
Rot. Bonds5

About tert-butyl N-benzyl-N-[9-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurin-6-yl]carbamate

tert-butyl N-benzyl-N-[9-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurin-6-yl]carbamate (PubChem CID 142389063) has the molecular formula C23H28FN5O4 and a molecular weight of 457.51 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[9-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[9-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurin-6-yl]carbamate
PubChem CID142389063
Molecular FormulaC23H28FN5O4
Molecular Weight457.51 g/mol
Exact Mass457.21
IUPAC Nametert-butyl N-benzyl-N-[9-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurin-6-yl]carbamate
SMILESCc1nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c2ncn(C3OC(CO)CC3F)c2n1
InChIInChI=1S/C23H28FN5O4/c1-14-26-19(28(22(31)33-23(2,3)4)11-15-8-6-5-7-9-15)18-20(27-14)29(13-25-18)21-17(24)10-16(12-30)32-21/h5-9,13,16-17,21,30H,10-12H2,1-4H3
InChIKeyZAQVJWCZCRBVDA-UHFFFAOYSA-N
XLogP3.69
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[9-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurin-6-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[9-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurin-6-yl]carbamate (CID 142389063) is tert-butyl N-benzyl-N-[9-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[9-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[9-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurin-6-yl]carbamate is Cc1nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c2ncn(C3OC(CO)CC3F)c2n1.
What is the InChIKey of tert-butyl N-benzyl-N-[9-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurin-6-yl]carbamate?
The InChIKey is ZAQVJWCZCRBVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O4/c1-14-26-19(28(22(31)33-23(2,3)4)11-15-8-6-5-7-9-15)18-20(27-14)29(13-25-18)21-17(24)10-16(12-30)32-21/h5-9,13,16-17,21,30H,10-12H2,1-4H3.
What are the key properties of tert-butyl N-benzyl-N-[9-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurin-6-yl]carbamate?
tert-butyl N-benzyl-N-[9-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurin-6-yl]carbamate has a molecular weight of 457.51 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[9-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurin-6-yl]carbamate is sourced from PubChem (CID 142389063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).