ethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate

C20H22N4O4 — CID 93329516

IUPACethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate
SMILESCCOC(=O)[C@H](C)n1cnc2c1c(=O)n(CC1CC1)c(=O)n2-c1ccccc1
InChIInChI=1S/C20H22N4O4/c1-3-28-19(26)13(2)23-12-21-17-16(23)18(25)22(11-14-9-10-14)20(27)24(17)15-7-5-4-6-8-15/h4-8,12-14H,3,9-11H2,1-2H3/t13-/m0/s1
InChIKeyRHMDRXVTHKFGKV-ZDUSSCGKSA-N
MW382.42 g/mol
LogP1.88
Rot. Bonds6

About ethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate

ethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate (PubChem CID 93329516) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate
PubChem CID93329516
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Nameethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate
SMILESCCOC(=O)[C@H](C)n1cnc2c1c(=O)n(CC1CC1)c(=O)n2-c1ccccc1
InChIInChI=1S/C20H22N4O4/c1-3-28-19(26)13(2)23-12-21-17-16(23)18(25)22(11-14-9-10-14)20(27)24(17)15-7-5-4-6-8-15/h4-8,12-14H,3,9-11H2,1-2H3/t13-/m0/s1
InChIKeyRHMDRXVTHKFGKV-ZDUSSCGKSA-N
XLogP1.88
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate (CID 93329516) is ethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate is CCOC(=O)[C@H](C)n1cnc2c1c(=O)n(CC1CC1)c(=O)n2-c1ccccc1.
What is the InChIKey of ethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate?
The InChIKey is RHMDRXVTHKFGKV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-3-28-19(26)13(2)23-12-21-17-16(23)18(25)22(11-14-9-10-14)20(27)24(17)15-7-5-4-6-8-15/h4-8,12-14H,3,9-11H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate?
ethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate has a molecular weight of 382.42 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate is sourced from PubChem (CID 93329516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).