[(1R,2R)-2-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycyclohexyl]urea

C17H26N4O7 — CID 139935837

IUPAC[(1R,2R)-2-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycyclohexyl]urea
SMILESCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[C@@H]2CCCC[C@H]2NC(N)=O)c(=O)[nH]c1=O
InChIInChI=1S/C17H26N4O7/c1-8-6-21(17(26)20-14(8)24)15-13(12(23)11(7-22)28-15)27-10-5-3-2-4-9(10)19-16(18)25/h6,9-13,15,22-23H,2-5,7H2,1H3,(H3,18,19,25)(H,20,24,26)/t9-,10-,11-,12-,13-,15-/m1/s1
InChIKeyMRJJQUDJCVFYER-QTPLKFIXSA-N
MW398.42 g/mol
LogP-1.54
Rot. Bonds5

About [(1R,2R)-2-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycyclohexyl]urea

[(1R,2R)-2-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycyclohexyl]urea (PubChem CID 139935837) has the molecular formula C17H26N4O7 and a molecular weight of 398.42 g/mol. Its IUPAC name is [(1R,2R)-2-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycyclohexyl]urea.

Molecular Properties

Compound Name[(1R,2R)-2-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycyclohexyl]urea
PubChem CID139935837
Molecular FormulaC17H26N4O7
Molecular Weight398.42 g/mol
Exact Mass398.18
IUPAC Name[(1R,2R)-2-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycyclohexyl]urea
SMILESCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[C@@H]2CCCC[C@H]2NC(N)=O)c(=O)[nH]c1=O
InChIInChI=1S/C17H26N4O7/c1-8-6-21(17(26)20-14(8)24)15-13(12(23)11(7-22)28-15)27-10-5-3-2-4-9(10)19-16(18)25/h6,9-13,15,22-23H,2-5,7H2,1H3,(H3,18,19,25)(H,20,24,26)/t9-,10-,11-,12-,13-,15-/m1/s1
InChIKeyMRJJQUDJCVFYER-QTPLKFIXSA-N
XLogP-1.54
TPSA168.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-1.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [(1R,2R)-2-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycyclohexyl]urea with MolForge

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2R)-2-methoxycyclopentyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118262425
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2R)-2-methoxycyclopentyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 70853068
1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(2-methoxycyclohexyl)oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69356357
1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
1-[4-hydroxy-5-[[4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90760765
1-[(2R,3R,4R,5R)-3-(2-ethoxyethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69253780
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3S)-3-methoxybutan-2-yl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67961716
[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylurea
CID 150002970

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycyclohexyl]urea?
The IUPAC name of [(1R,2R)-2-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycyclohexyl]urea (CID 139935837) is [(1R,2R)-2-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycyclohexyl]urea.
What is the SMILES notation for [(1R,2R)-2-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycyclohexyl]urea?
The canonical SMILES for [(1R,2R)-2-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycyclohexyl]urea is Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[C@@H]2CCCC[C@H]2NC(N)=O)c(=O)[nH]c1=O.
What is the InChIKey of [(1R,2R)-2-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycyclohexyl]urea?
The InChIKey is MRJJQUDJCVFYER-QTPLKFIXSA-N. The full InChI is InChI=1S/C17H26N4O7/c1-8-6-21(17(26)20-14(8)24)15-13(12(23)11(7-22)28-15)27-10-5-3-2-4-9(10)19-16(18)25/h6,9-13,15,22-23H,2-5,7H2,1H3,(H3,18,19,25)(H,20,24,26)/t9-,10-,11-,12-,13-,15-/m1/s1.
What are the key properties of [(1R,2R)-2-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycyclohexyl]urea?
[(1R,2R)-2-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycyclohexyl]urea has a molecular weight of 398.42 g/mol, XLogP of -1.54, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycyclohexyl]urea is sourced from PubChem (CID 139935837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).