1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one

C11H16N2O4 — CID 158369816

IUPAC1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one
SMILESC=C1NC(=[18O])C(C)=CN1[C@H]1C[C@@H](O)[C@@H](CO)O1
InChIInChI=1S/C11H16N2O4/c1-6-4-13(7(2)12-11(6)16)10-3-8(15)9(5-14)17-10/h4,8-10,14-15H,2-3,5H2,1H3,(H,12,16)/t8-,9-,10-/m1/s1/i16+2
InChIKeyPHGHIWPBURLGGK-PVNCIEPMSA-N
MW242.26 g/mol
LogP-0.74
Rot. Bonds2

About 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one

1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one (PubChem CID 158369816) has the molecular formula C11H16N2O4 and a molecular weight of 242.26 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one.

Molecular Properties

Compound Name1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one
PubChem CID158369816
Molecular FormulaC11H16N2O4
Molecular Weight242.26 g/mol
Exact Mass242.12
IUPAC Name1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one
SMILESC=C1NC(=[18O])C(C)=CN1[C@H]1C[C@@H](O)[C@@H](CO)O1
InChIInChI=1S/C11H16N2O4/c1-6-4-13(7(2)12-11(6)16)10-3-8(15)9(5-14)17-10/h4,8-10,14-15H,2-3,5H2,1H3,(H,12,16)/t8-,9-,10-/m1/s1/i16+2
InChIKeyPHGHIWPBURLGGK-PVNCIEPMSA-N
XLogP-0.74
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one;bis(1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one);bis(1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(18O)oxidanyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one);1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(18O)oxidanyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one;bis(1-[(2R,4R,5R)-4-hydroxy-5-((18O)oxidanylmethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one);1-[(2R,4R,5R)-4-hydroxy-5-((18O)oxidanylmethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one;bis(5-methyl-2-methylidene-1-[(2R,4R,5R)-4-(18O)oxidanyl-5-((18O)oxidanylmethyl)oxolan-2-yl]pyrimidin-4-one);5-methyl-2-methylidene-1-[(2R,4R,5R)-4-(18O)oxidanyl-5-((18O)oxidanylmethyl)oxolan-2-yl]pyrimidin-4-(18O)one
CID 158369812
(2R,5R)-5-(6-amino-2-methylidene-1,4-dihydro-1,3,5-triazin-3-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 90295339
2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-6-one
CID 21036329
[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate
CID 59047282
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87928840
1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87921655
[2-(hydroxymethyl)-5-(5-methyl-4-methylidene-2-oxopyrimidin-1-yl)oxolan-3-yl] formate
CID 142275460
(5R)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 90295344
1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
CID 20810150
diethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-ylidene]propanedioate
CID 100986214
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one?
The IUPAC name of 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one (CID 158369816) is 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one.
What is the SMILES notation for 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one?
The canonical SMILES for 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one is C=C1NC(=[18O])C(C)=CN1[C@H]1C[C@@H](O)[C@@H](CO)O1.
What is the InChIKey of 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one?
The InChIKey is PHGHIWPBURLGGK-PVNCIEPMSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-6-4-13(7(2)12-11(6)16)10-3-8(15)9(5-14)17-10/h4,8-10,14-15H,2-3,5H2,1H3,(H,12,16)/t8-,9-,10-/m1/s1/i16+2.
What are the key properties of 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one?
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one has a molecular weight of 242.26 g/mol, XLogP of -0.74, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one is sourced from PubChem (CID 158369816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).