[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl N-benzyl-N-methylcarbamate

C17H20N4O5 — CID 59035830

IUPAC[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl N-benzyl-N-methylcarbamate
SMILESCN(Cc1ccccc1)C(=O)OC[C@H]1OC[C@@H](n2ccc(N)nc2=O)O1
InChIInChI=1S/C17H20N4O5/c1-20(9-12-5-3-2-4-6-12)17(23)25-11-15-24-10-14(26-15)21-8-7-13(18)19-16(21)22/h2-8,14-15H,9-11H2,1H3,(H2,18,19,22)/t14-,15-/m0/s1
InChIKeyNGKQBIMVUDQPAC-GJZGRUSLSA-N
MW360.37 g/mol
LogP0.97
Rot. Bonds5

About [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl N-benzyl-N-methylcarbamate

[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl N-benzyl-N-methylcarbamate (PubChem CID 59035830) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl N-benzyl-N-methylcarbamate.

Molecular Properties

Compound Name[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl N-benzyl-N-methylcarbamate
PubChem CID59035830
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl N-benzyl-N-methylcarbamate
SMILESCN(Cc1ccccc1)C(=O)OC[C@H]1OC[C@@H](n2ccc(N)nc2=O)O1
InChIInChI=1S/C17H20N4O5/c1-20(9-12-5-3-2-4-6-12)17(23)25-11-15-24-10-14(26-15)21-8-7-13(18)19-16(21)22/h2-8,14-15H,9-11H2,1H3,(H2,18,19,22)/t14-,15-/m0/s1
InChIKeyNGKQBIMVUDQPAC-GJZGRUSLSA-N
XLogP0.97
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl N-benzyl-N-methylcarbamate?
The IUPAC name of [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl N-benzyl-N-methylcarbamate (CID 59035830) is [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl N-benzyl-N-methylcarbamate.
What is the SMILES notation for [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl N-benzyl-N-methylcarbamate?
The canonical SMILES for [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl N-benzyl-N-methylcarbamate is CN(Cc1ccccc1)C(=O)OC[C@H]1OC[C@@H](n2ccc(N)nc2=O)O1.
What is the InChIKey of [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl N-benzyl-N-methylcarbamate?
The InChIKey is NGKQBIMVUDQPAC-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-20(9-12-5-3-2-4-6-12)17(23)25-11-15-24-10-14(26-15)21-8-7-13(18)19-16(21)22/h2-8,14-15H,9-11H2,1H3,(H2,18,19,22)/t14-,15-/m0/s1.
What are the key properties of [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl N-benzyl-N-methylcarbamate?
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl N-benzyl-N-methylcarbamate has a molecular weight of 360.37 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl N-benzyl-N-methylcarbamate is sourced from PubChem (CID 59035830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).