1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C16H26N4O6 — CID 11383109

IUPAC1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@@](CO)(CN3CCN(C)CC3)[C@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C16H26N4O6/c1-10-7-20(15(25)17-13(10)24)14-11(22)12(23)16(9-21,26-14)8-19-5-3-18(2)4-6-19/h7,11-12,14,21-23H,3-6,8-9H2,1-2H3,(H,17,24,25)/t11-,12-,14-,16-/m1/s1
InChIKeyKTZULLKEVVAJIQ-ZNEHSRBWSA-N
MW370.41 g/mol
LogP-2.93
Rot. Bonds4

About 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 11383109) has the molecular formula C16H26N4O6 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID11383109
Molecular FormulaC16H26N4O6
Molecular Weight370.41 g/mol
Exact Mass370.19
IUPAC Name1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@@](CO)(CN3CCN(C)CC3)[C@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C16H26N4O6/c1-10-7-20(15(25)17-13(10)24)14-11(22)12(23)16(9-21,26-14)8-19-5-3-18(2)4-6-19/h7,11-12,14,21-23H,3-6,8-9H2,1-2H3,(H,17,24,25)/t11-,12-,14-,16-/m1/s1
InChIKeyKTZULLKEVVAJIQ-ZNEHSRBWSA-N
XLogP-2.93
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 5-2.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

(2S)-2-amino-N-[[(2R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-methylpentanamide
CID 69354266
1-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 170213773
1-[(2R,3R,3aS,7aR)-3-hydroxy-7a-(hydroxymethyl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-2-yl]-5-methylpyrimidine-2,4-dione
CID 56934214
1-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90673981
1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495452
(2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 121487533
1-[(3R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 154505722
1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 123272292
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
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-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 174150744

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 11383109) is 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@@](CO)(CN3CCN(C)CC3)[C@H](O)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is KTZULLKEVVAJIQ-ZNEHSRBWSA-N. The full InChI is InChI=1S/C16H26N4O6/c1-10-7-20(15(25)17-13(10)24)14-11(22)12(23)16(9-21,26-14)8-19-5-3-18(2)4-6-19/h7,11-12,14,21-23H,3-6,8-9H2,1-2H3,(H,17,24,25)/t11-,12-,14-,16-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 370.41 g/mol, XLogP of -2.93, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11383109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).