1-[(5R)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione

C12H16N2O5 — CID 137401311

IUPAC1-[(5R)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2OC(CO)C[C@]23CCCO3)c(=O)[nH]1
InChIInChI=1S/C12H16N2O5/c15-7-8-6-12(3-1-5-18-12)10(19-8)14-4-2-9(16)13-11(14)17/h2,4,8,10,15H,1,3,5-7H2,(H,13,16,17)/t8?,10?,12-/m1/s1
InChIKeyNHEGVUGUKZBLGM-HSLLBKHCSA-N
MW268.27 g/mol
LogP-0.63
Rot. Bonds2

About 1-[(5R)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione

1-[(5R)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione (PubChem CID 137401311) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-[(5R)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(5R)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione
PubChem CID137401311
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name1-[(5R)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2OC(CO)C[C@]23CCCO3)c(=O)[nH]1
InChIInChI=1S/C12H16N2O5/c15-7-8-6-12(3-1-5-18-12)10(19-8)14-4-2-9(16)13-11(14)17/h2,4,8,10,15H,1,3,5-7H2,(H,13,16,17)/t8?,10?,12-/m1/s1
InChIKeyNHEGVUGUKZBLGM-HSLLBKHCSA-N
XLogP-0.63
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione
CID 67962107
1-[(5R,6S,8R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione
CID 57344321
1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione
CID 67962113
1-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]pyrimidine-2,4-dione
CID 57243350
1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082525
1-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 582840
1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 23624086
1-[(2S,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 509512
1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidine-2,4-dione
CID 25269719
1-[5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 19775087
1-[(2R,4R,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126618154
1-[(2R,4S,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70457581

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(5R)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione (CID 137401311) is 1-[(5R)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(5R)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(5R)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione is O=c1ccn(C2OC(CO)C[C@]23CCCO3)c(=O)[nH]1.
What is the InChIKey of 1-[(5R)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione?
The InChIKey is NHEGVUGUKZBLGM-HSLLBKHCSA-N. The full InChI is InChI=1S/C12H16N2O5/c15-7-8-6-12(3-1-5-18-12)10(19-8)14-4-2-9(16)13-11(14)17/h2,4,8,10,15H,1,3,5-7H2,(H,13,16,17)/t8?,10?,12-/m1/s1.
What are the key properties of 1-[(5R)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione?
1-[(5R)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione has a molecular weight of 268.27 g/mol, XLogP of -0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 137401311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).