methyl 5-hydroxy-2-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-6-oxo-1H-pyrimidine-4-carboxylate

C16H25N3O7 — CID 142913981

IUPACmethyl 5-hydroxy-2-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C(CCCCO)NC(=O)OC(C)(C)C)[nH]c(=O)c1O
InChIInChI=1S/C16H25N3O7/c1-16(2,3)26-15(24)17-9(7-5-6-8-20)12-18-10(14(23)25-4)11(21)13(22)19-12/h9,20-21H,5-8H2,1-4H3,(H,17,24)(H,18,19,22)
InChIKeyANWIIPKOZURJRC-UHFFFAOYSA-N
MW371.39 g/mol
LogP0.99
Rot. Bonds7

About methyl 5-hydroxy-2-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-6-oxo-1H-pyrimidine-4-carboxylate

methyl 5-hydroxy-2-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 142913981) has the molecular formula C16H25N3O7 and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl 5-hydroxy-2-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-2-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID142913981
Molecular FormulaC16H25N3O7
Molecular Weight371.39 g/mol
Exact Mass371.17
IUPAC Namemethyl 5-hydroxy-2-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C(CCCCO)NC(=O)OC(C)(C)C)[nH]c(=O)c1O
InChIInChI=1S/C16H25N3O7/c1-16(2,3)26-15(24)17-9(7-5-6-8-20)12-18-10(14(23)25-4)11(21)13(22)19-12/h9,20-21H,5-8H2,1-4H3,(H,17,24)(H,18,19,22)
InChIKeyANWIIPKOZURJRC-UHFFFAOYSA-N
XLogP0.99
TPSA150.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-2-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-hydroxy-2-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-6-oxo-1H-pyrimidine-4-carboxylate (CID 142913981) is methyl 5-hydroxy-2-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-2-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-hydroxy-2-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-6-oxo-1H-pyrimidine-4-carboxylate is COC(=O)c1nc(C(CCCCO)NC(=O)OC(C)(C)C)[nH]c(=O)c1O.
What is the InChIKey of methyl 5-hydroxy-2-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is ANWIIPKOZURJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O7/c1-16(2,3)26-15(24)17-9(7-5-6-8-20)12-18-10(14(23)25-4)11(21)13(22)19-12/h9,20-21H,5-8H2,1-4H3,(H,17,24)(H,18,19,22).
What are the key properties of methyl 5-hydroxy-2-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-6-oxo-1H-pyrimidine-4-carboxylate?
methyl 5-hydroxy-2-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 0.99, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-2-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 142913981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).