1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-phenylurea

C17H20N4O5 — CID 71457247

IUPAC1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-phenylurea
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H20N4O5/c1-10-9-21(17(25)20-15(10)23)14-7-12(22)13(26-14)8-18-16(24)19-11-5-3-2-4-6-11/h2-6,9,12-14,22H,7-8H2,1H3,(H2,18,19,24)(H,20,23,25)/t12-,13+,14+/m0/s1
InChIKeyIMRCZGWULGVRBP-BFHYXJOUSA-N
MW360.37 g/mol
LogP0.32
Rot. Bonds4

About 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-phenylurea

1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-phenylurea (PubChem CID 71457247) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-phenylurea
PubChem CID71457247
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-phenylurea
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H20N4O5/c1-10-9-21(17(25)20-15(10)23)14-7-12(22)13(26-14)8-18-16(24)19-11-5-3-2-4-6-11/h2-6,9,12-14,22H,7-8H2,1H3,(H2,18,19,24)(H,20,23,25)/t12-,13+,14+/m0/s1
InChIKeyIMRCZGWULGVRBP-BFHYXJOUSA-N
XLogP0.32
TPSA125.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-phenylurea (CID 71457247) is 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-phenylurea is Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccccc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-phenylurea?
The InChIKey is IMRCZGWULGVRBP-BFHYXJOUSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-10-9-21(17(25)20-15(10)23)14-7-12(22)13(26-14)8-18-16(24)19-11-5-3-2-4-6-11/h2-6,9,12-14,22H,7-8H2,1H3,(H2,18,19,24)(H,20,23,25)/t12-,13+,14+/m0/s1.
What are the key properties of 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-phenylurea?
1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-phenylurea has a molecular weight of 360.37 g/mol, XLogP of 0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 71457247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).