1-[(2R,3R,4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

C15H25N2O8P — CID 87424353

IUPAC1-[(2R,3R,4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)OP(=O)(CO[C@H]1CO[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O)OC(C)C
InChIInChI=1S/C15H25N2O8P/c1-9(2)24-26(21,25-10(3)4)8-23-11-7-22-14(13(11)19)17-6-5-12(18)16-15(17)20/h5-6,9-11,13-14,19H,7-8H2,1-4H3,(H,16,18,20)/t11-,13+,14+/m0/s1
InChIKeyRIKKNJKRGUFRCQ-IACUBPJLSA-N
MW392.35 g/mol
LogP0.81
Rot. Bonds8

About 1-[(2R,3R,4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 87424353) has the molecular formula C15H25N2O8P and a molecular weight of 392.35 g/mol. Its IUPAC name is 1-[(2R,3R,4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID87424353
Molecular FormulaC15H25N2O8P
Molecular Weight392.35 g/mol
Exact Mass392.13
IUPAC Name1-[(2R,3R,4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)OP(=O)(CO[C@H]1CO[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O)OC(C)C
InChIInChI=1S/C15H25N2O8P/c1-9(2)24-26(21,25-10(3)4)8-23-11-7-22-14(13(11)19)17-6-5-12(18)16-15(17)20/h5-6,9-11,13-14,19H,7-8H2,1-4H3,(H,16,18,20)/t11-,13+,14+/m0/s1
InChIKeyRIKKNJKRGUFRCQ-IACUBPJLSA-N
XLogP0.81
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(3aS,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione
CID 712440
1-[(2R,3R,4R)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70871082
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]oxymethylphosphonic acid
CID 57398426
1-[(2R,4R,5S)-5-ethoxy-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 175618494
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 126576968
[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(trideuteriomethoxy)oxolan-2-yl]oxymethylphosphonic acid
CID 175954981
[(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxymethylphosphonic acid
CID 51051218
1-[(1R,3R,4R,5R)-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 11806364
1-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 100911070
[(1S)-4-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]butyl] dihydrogen phosphate
CID 177440151
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 68506781

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 87424353) is 1-[(2R,3R,4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is CC(C)OP(=O)(CO[C@H]1CO[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O)OC(C)C.
What is the InChIKey of 1-[(2R,3R,4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is RIKKNJKRGUFRCQ-IACUBPJLSA-N. The full InChI is InChI=1S/C15H25N2O8P/c1-9(2)24-26(21,25-10(3)4)8-23-11-7-22-14(13(11)19)17-6-5-12(18)16-15(17)20/h5-6,9-11,13-14,19H,7-8H2,1-4H3,(H,16,18,20)/t11-,13+,14+/m0/s1.
What are the key properties of 1-[(2R,3R,4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 392.35 g/mol, XLogP of 0.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 87424353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).