1-[(2R,5R)-5-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

C18H30N3O8P — CID 177194930

IUPAC1-[(2R,5R)-5-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCCOP(=O)(OCC)C1CCCN1C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)C1O
InChIInChI=1S/C18H30N3O8P/c1-4-27-30(25,28-5-2)14-7-6-9-20(14)11-12-15(23)16(26-3)17(29-12)21-10-8-13(22)19-18(21)24/h8,10,12,14-17,23H,4-7,9,11H2,1-3H3,(H,19,22,24)/t12-,14?,15?,16?,17-/m1/s1
InChIKeyDAJPMJQBXWWUNH-KYKQMDKBSA-N
MW447.43 g/mol
LogP0.50
Rot. Bonds9

About 1-[(2R,5R)-5-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,5R)-5-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 177194930) has the molecular formula C18H30N3O8P and a molecular weight of 447.43 g/mol. Its IUPAC name is 1-[(2R,5R)-5-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-5-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID177194930
Molecular FormulaC18H30N3O8P
Molecular Weight447.43 g/mol
Exact Mass447.18
IUPAC Name1-[(2R,5R)-5-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCCOP(=O)(OCC)C1CCCN1C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)C1O
InChIInChI=1S/C18H30N3O8P/c1-4-27-30(25,28-5-2)14-7-6-9-20(14)11-12-15(23)16(26-3)17(29-12)21-10-8-13(22)19-18(21)24/h8,10,12,14-17,23H,4-7,9,11H2,1-3H3,(H,19,22,24)/t12-,14?,15?,16?,17-/m1/s1
InChIKeyDAJPMJQBXWWUNH-KYKQMDKBSA-N
XLogP0.50
TPSA132.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 178051988
CID 178051988
[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167713224
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3274683
1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 164958906
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphate;bis(triethylazanium)
CID 155889294
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphate;bis(triethylazanium)
CID 154705140
1-[(2R,4S)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 177291545
1-[(2S,4R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465356
1-[(2R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70658640
1-[(2R,4R,5S)-5-ethoxy-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 175618494
tetralithium;[[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 138454064

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-5-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (CID 177194930) is 1-[(2R,5R)-5-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-5-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-5-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is CCOP(=O)(OCC)C1CCCN1C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)C1O.
What is the InChIKey of 1-[(2R,5R)-5-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is DAJPMJQBXWWUNH-KYKQMDKBSA-N. The full InChI is InChI=1S/C18H30N3O8P/c1-4-27-30(25,28-5-2)14-7-6-9-20(14)11-12-15(23)16(26-3)17(29-12)21-10-8-13(22)19-18(21)24/h8,10,12,14-17,23H,4-7,9,11H2,1-3H3,(H,19,22,24)/t12-,14?,15?,16?,17-/m1/s1.
What are the key properties of 1-[(2R,5R)-5-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,5R)-5-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 447.43 g/mol, XLogP of 0.50, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-5-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 177194930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).