tert-butyl 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetate

C19H21N5O5 — CID 135964605

IUPACtert-butyl 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cnc2c(=O)[nH]c(NC(=O)OCc3ccccc3)nc21
InChIInChI=1S/C19H21N5O5/c1-19(2,3)29-13(25)9-24-11-20-14-15(24)21-17(22-16(14)26)23-18(27)28-10-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H2,21,22,23,26,27)
InChIKeyZFVPCSRUGBLCBA-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.21
Rot. Bonds5

About tert-butyl 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetate

tert-butyl 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetate (PubChem CID 135964605) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is tert-butyl 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetate
PubChem CID135964605
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Nametert-butyl 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cnc2c(=O)[nH]c(NC(=O)OCc3ccccc3)nc21
InChIInChI=1S/C19H21N5O5/c1-19(2,3)29-13(25)9-24-11-20-14-15(24)21-17(22-16(14)26)23-18(27)28-10-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H2,21,22,23,26,27)
InChIKeyZFVPCSRUGBLCBA-UHFFFAOYSA-N
XLogP2.21
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetate?
The IUPAC name of tert-butyl 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetate (CID 135964605) is tert-butyl 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetate is CC(C)(C)OC(=O)Cn1cnc2c(=O)[nH]c(NC(=O)OCc3ccccc3)nc21.
What is the InChIKey of tert-butyl 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetate?
The InChIKey is ZFVPCSRUGBLCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-19(2,3)29-13(25)9-24-11-20-14-15(24)21-17(22-16(14)26)23-18(27)28-10-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H2,21,22,23,26,27).
What are the key properties of tert-butyl 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetate?
tert-butyl 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetate has a molecular weight of 399.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetate is sourced from PubChem (CID 135964605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).