sodium 2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate

C15H22N5NaO6 — CID 23675799

IUPACsodium 2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
SMILESCC(C)(C)OC(=O)NCCN(CC(=O)[O-])C(=O)Cn1ccc(N)nc1=O.[Na+]
InChIInChI=1S/C15H23N5O6.Na/c1-15(2,3)26-14(25)17-5-7-19(9-12(22)23)11(21)8-20-6-4-10(16)18-13(20)24;/h4,6H,5,7-9H2,1-3H3,(H,17,25)(H,22,23)(H2,16,18,24);/q;+1/p-1
InChIKeyJTCRAGXFQHABDJ-UHFFFAOYSA-M
MW391.36 g/mol
LogP-5.07
Rot. Bonds7

About sodium 2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate

sodium 2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate (PubChem CID 23675799) has the molecular formula C15H22N5NaO6 and a molecular weight of 391.36 g/mol. Its IUPAC name is sodium 2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate.

Molecular Properties

Compound Namesodium 2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
PubChem CID23675799
Molecular FormulaC15H22N5NaO6
Molecular Weight391.36 g/mol
Exact Mass391.15
IUPAC Namesodium 2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
SMILESCC(C)(C)OC(=O)NCCN(CC(=O)[O-])C(=O)Cn1ccc(N)nc1=O.[Na+]
InChIInChI=1S/C15H23N5O6.Na/c1-15(2,3)26-14(25)17-5-7-19(9-12(22)23)11(21)8-20-6-4-10(16)18-13(20)24;/h4,6H,5,7-9H2,1-3H3,(H,17,25)(H,22,23)(H2,16,18,24);/q;+1/p-1
InChIKeyJTCRAGXFQHABDJ-UHFFFAOYSA-M
XLogP-5.07
TPSA159.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 5-5.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?
The IUPAC name of sodium 2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate (CID 23675799) is sodium 2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate.
What is the SMILES notation for sodium 2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?
The canonical SMILES for sodium 2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate is CC(C)(C)OC(=O)NCCN(CC(=O)[O-])C(=O)Cn1ccc(N)nc1=O.[Na+].
What is the InChIKey of sodium 2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?
The InChIKey is JTCRAGXFQHABDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H23N5O6.Na/c1-15(2,3)26-14(25)17-5-7-19(9-12(22)23)11(21)8-20-6-4-10(16)18-13(20)24;/h4,6H,5,7-9H2,1-3H3,(H,17,25)(H,22,23)(H2,16,18,24);/q;+1/p-1.
What are the key properties of sodium 2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?
sodium 2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate has a molecular weight of 391.36 g/mol, XLogP of -5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate is sourced from PubChem (CID 23675799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).