1-[(2R,3aR,6R,6aR)-3a,6-dihydroxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione

C12H14N2O5 — CID 11459791

IUPAC1-[(2R,3aR,6R,6aR)-3a,6-dihydroxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@@]3(O)C=C[C@@H](O)[C@H]3O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O5/c1-6-5-14(11(17)13-10(6)16)8-4-12(18)3-2-7(15)9(12)19-8/h2-3,5,7-9,15,18H,4H2,1H3,(H,13,16,17)/t7-,8-,9-,12+/m1/s1
InChIKeyLRQJZBLQYSHGNI-HNBLOZHYSA-N
MW266.25 g/mol
LogP-1.21
Rot. Bonds1

About 1-[(2R,3aR,6R,6aR)-3a,6-dihydroxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3aR,6R,6aR)-3a,6-dihydroxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 11459791) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 1-[(2R,3aR,6R,6aR)-3a,6-dihydroxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3aR,6R,6aR)-3a,6-dihydroxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID11459791
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name1-[(2R,3aR,6R,6aR)-3a,6-dihydroxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@@]3(O)C=C[C@@H](O)[C@H]3O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O5/c1-6-5-14(11(17)13-10(6)16)8-4-12(18)3-2-7(15)9(12)19-8/h2-3,5,7-9,15,18H,4H2,1H3,(H,13,16,17)/t7-,8-,9-,12+/m1/s1
InChIKeyLRQJZBLQYSHGNI-HNBLOZHYSA-N
XLogP-1.21
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(2R,4S,5S)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7272011
1-[4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22555905
1-[(2R,4R,5R)-4-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22881706
5-methyl-1-[(1R,3S,5R)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 10421694
1-[(2R,5S)-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59278856
1-[(2R)-4,5-dihydroxyoxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25134798
1-[(2R,4S,5R)-4,5-dihydroxyoxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14079545
[(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
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-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aR,6R,6aR)-3a,6-dihydroxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3aR,6R,6aR)-3a,6-dihydroxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione (CID 11459791) is 1-[(2R,3aR,6R,6aR)-3a,6-dihydroxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3aR,6R,6aR)-3a,6-dihydroxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3aR,6R,6aR)-3a,6-dihydroxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@@]3(O)C=C[C@@H](O)[C@H]3O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3aR,6R,6aR)-3a,6-dihydroxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is LRQJZBLQYSHGNI-HNBLOZHYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-6-5-14(11(17)13-10(6)16)8-4-12(18)3-2-7(15)9(12)19-8/h2-3,5,7-9,15,18H,4H2,1H3,(H,13,16,17)/t7-,8-,9-,12+/m1/s1.
What are the key properties of 1-[(2R,3aR,6R,6aR)-3a,6-dihydroxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3aR,6R,6aR)-3a,6-dihydroxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 266.25 g/mol, XLogP of -1.21, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aR,6R,6aR)-3a,6-dihydroxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11459791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).