(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde

C11H14N2O4 — CID 170212817

IUPAC(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
SMILESCc1cn([C@H]2C[C@H](C)[C@@H](C=O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H14N2O4/c1-6-3-9(17-8(6)5-14)13-4-7(2)10(15)12-11(13)16/h4-6,8-9H,3H2,1-2H3,(H,12,15,16)/t6-,8+,9+/m0/s1
InChIKeyPADAHTKBVKBSIB-NBEYISGCSA-N
MW238.24 g/mol
LogP-0.03
Rot. Bonds2

About (2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde

(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde (PubChem CID 170212817) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
PubChem CID170212817
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
SMILESCc1cn([C@H]2C[C@H](C)[C@@H](C=O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H14N2O4/c1-6-3-9(17-8(6)5-14)13-4-7(2)10(15)12-11(13)16/h4-6,8-9H,3H2,1-2H3,(H,12,15,16)/t6-,8+,9+/m0/s1
InChIKeyPADAHTKBVKBSIB-NBEYISGCSA-N
XLogP-0.03
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
1-[(3aR,5R,6aR)-3a,5,6,6a-tetrahydro-3H-diselenolo[4,3-b]furan-5-yl]-5-methylpyrimidine-2,4-dione
CID 102084772
1-[(1S,3R)-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidine-2,4-dione
CID 139505571
1-[(2R,4S,5R)-4-methoxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 142489157
(2S,3R,4S,5R)-4-fluoro-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 174114387
3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-iodoprop-2-enenitrile
CID 507025
(2S,3R,5S)-5-chloro-2-ethyl-3-methyloxolane;1-[(2S,4R,5S)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 158590452
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylazanium
CID 7272008
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
(5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 57099576
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
The IUPAC name of (2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde (CID 170212817) is (2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde.
What is the SMILES notation for (2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
The canonical SMILES for (2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde is Cc1cn([C@H]2C[C@H](C)[C@@H](C=O)O2)c(=O)[nH]c1=O.
What is the InChIKey of (2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
The InChIKey is PADAHTKBVKBSIB-NBEYISGCSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-6-3-9(17-8(6)5-14)13-4-7(2)10(15)12-11(13)16/h4-6,8-9H,3H2,1-2H3,(H,12,15,16)/t6-,8+,9+/m0/s1.
What are the key properties of (2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde has a molecular weight of 238.24 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde is sourced from PubChem (CID 170212817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).