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

C21H22N4O5 — CID 71453691

IUPAC1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-naphthalen-1-ylurea
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3cccc4ccccc34)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H22N4O5/c1-12-11-25(21(29)24-19(12)27)18-9-16(26)17(30-18)10-22-20(28)23-15-8-4-6-13-5-2-3-7-14(13)15/h2-8,11,16-18,26H,9-10H2,1H3,(H2,22,23,28)(H,24,27,29)/t16-,17+,18+/m0/s1
InChIKeyONGGOSKEVFXFBO-RCCFBDPRSA-N
MW410.43 g/mol
LogP1.47
Rot. Bonds4

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

1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-naphthalen-1-ylurea (PubChem CID 71453691) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 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-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-naphthalen-1-ylurea
PubChem CID71453691
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-naphthalen-1-ylurea
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3cccc4ccccc34)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H22N4O5/c1-12-11-25(21(29)24-19(12)27)18-9-16(26)17(30-18)10-22-20(28)23-15-8-4-6-13-5-2-3-7-14(13)15/h2-8,11,16-18,26H,9-10H2,1H3,(H2,22,23,28)(H,24,27,29)/t16-,17+,18+/m0/s1
InChIKeyONGGOSKEVFXFBO-RCCFBDPRSA-N
XLogP1.47
TPSA125.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.47
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-naphthalen-1-ylurea?
The IUPAC name of 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-naphthalen-1-ylurea (CID 71453691) is 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-naphthalen-1-ylurea.
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-naphthalen-1-ylurea?
The canonical SMILES for 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-naphthalen-1-ylurea is Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3cccc4ccccc34)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-naphthalen-1-ylurea?
The InChIKey is ONGGOSKEVFXFBO-RCCFBDPRSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-12-11-25(21(29)24-19(12)27)18-9-16(26)17(30-18)10-22-20(28)23-15-8-4-6-13-5-2-3-7-14(13)15/h2-8,11,16-18,26H,9-10H2,1H3,(H2,22,23,28)(H,24,27,29)/t16-,17+,18+/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-naphthalen-1-ylurea?
1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-naphthalen-1-ylurea has a molecular weight of 410.43 g/mol, XLogP of 1.47, 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-naphthalen-1-ylurea is sourced from PubChem (CID 71453691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).