1-[(2R,6R)-4-[dimethylamino-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]-6-[(E)-2-dimethylphosphorylethenyl]morpholin-2-yl]pyrimidine-2,4-dione

C23H33FN6O10P2 — CID 167616518

IUPAC1-[(2R,6R)-4-[dimethylamino-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]-6-[(E)-2-dimethylphosphorylethenyl]morpholin-2-yl]pyrimidine-2,4-dione
SMILESCN(C)P(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O)N1C[C@@H](/C=C/P(C)(C)=O)O[C@@H](n2ccc(=O)[nH]c2=O)C1
InChIInChI=1S/C23H33FN6O10P2/c1-27(2)42(37,38-13-15-20(33)19(24)21(40-15)30-9-6-17(32)26-23(30)35)28-11-14(7-10-41(3,4)36)39-18(12-28)29-8-5-16(31)25-22(29)34/h5-10,14-15,18-21,33H,11-13H2,1-4H3,(H,25,31,34)(H,26,32,35)/b10-7+/t14-,15-,18-,19-,20-,21-,42?/m1/s1
InChIKeyBIIPLLJNLXVKGL-ULWGCTDISA-N
MW634.50 g/mol
LogP-0.29
Rot. Bonds9

About 1-[(2R,6R)-4-[dimethylamino-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]-6-[(E)-2-dimethylphosphorylethenyl]morpholin-2-yl]pyrimidine-2,4-dione

1-[(2R,6R)-4-[dimethylamino-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]-6-[(E)-2-dimethylphosphorylethenyl]morpholin-2-yl]pyrimidine-2,4-dione (PubChem CID 167616518) has the molecular formula C23H33FN6O10P2 and a molecular weight of 634.50 g/mol. Its IUPAC name is 1-[(2R,6R)-4-[dimethylamino-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]-6-[(E)-2-dimethylphosphorylethenyl]morpholin-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,6R)-4-[dimethylamino-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]-6-[(E)-2-dimethylphosphorylethenyl]morpholin-2-yl]pyrimidine-2,4-dione
PubChem CID167616518
Molecular FormulaC23H33FN6O10P2
Molecular Weight634.50 g/mol
Exact Mass634.17
IUPAC Name1-[(2R,6R)-4-[dimethylamino-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]-6-[(E)-2-dimethylphosphorylethenyl]morpholin-2-yl]pyrimidine-2,4-dione
SMILESCN(C)P(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O)N1C[C@@H](/C=C/P(C)(C)=O)O[C@@H](n2ccc(=O)[nH]c2=O)C1
InChIInChI=1S/C23H33FN6O10P2/c1-27(2)42(37,38-13-15-20(33)19(24)21(40-15)30-9-6-17(32)26-23(30)35)28-11-14(7-10-41(3,4)36)39-18(12-28)29-8-5-16(31)25-22(29)34/h5-10,14-15,18-21,33H,11-13H2,1-4H3,(H,25,31,34)(H,26,32,35)/b10-7+/t14-,15-,18-,19-,20-,21-,42?/m1/s1
InChIKeyBIIPLLJNLXVKGL-ULWGCTDISA-N
XLogP-0.29
TPSA198.26 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.50
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[(2R,6R)-4-[dimethylamino-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]-6-[(E)-2-dimethylphosphorylethenyl]morpholin-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 163625739
1-[(2R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 177248429
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 3007908
1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118944111
tetrasodium;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 173290744
1-[6-[(E)-2-dimethylphosphorylethenyl]morpholin-2-yl]pyrimidine-2,4-dione
CID 157385494
1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 164998419
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
sodium [(2S,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 44659300
azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 174951167
Uridine 5'-monophosphate, disodium salt
CID 123134060

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-4-[dimethylamino-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]-6-[(E)-2-dimethylphosphorylethenyl]morpholin-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,6R)-4-[dimethylamino-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]-6-[(E)-2-dimethylphosphorylethenyl]morpholin-2-yl]pyrimidine-2,4-dione (CID 167616518) is 1-[(2R,6R)-4-[dimethylamino-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]-6-[(E)-2-dimethylphosphorylethenyl]morpholin-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,6R)-4-[dimethylamino-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]-6-[(E)-2-dimethylphosphorylethenyl]morpholin-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,6R)-4-[dimethylamino-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]-6-[(E)-2-dimethylphosphorylethenyl]morpholin-2-yl]pyrimidine-2,4-dione is CN(C)P(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O)N1C[C@@H](/C=C/P(C)(C)=O)O[C@@H](n2ccc(=O)[nH]c2=O)C1.
What is the InChIKey of 1-[(2R,6R)-4-[dimethylamino-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]-6-[(E)-2-dimethylphosphorylethenyl]morpholin-2-yl]pyrimidine-2,4-dione?
The InChIKey is BIIPLLJNLXVKGL-ULWGCTDISA-N. The full InChI is InChI=1S/C23H33FN6O10P2/c1-27(2)42(37,38-13-15-20(33)19(24)21(40-15)30-9-6-17(32)26-23(30)35)28-11-14(7-10-41(3,4)36)39-18(12-28)29-8-5-16(31)25-22(29)34/h5-10,14-15,18-21,33H,11-13H2,1-4H3,(H,25,31,34)(H,26,32,35)/b10-7+/t14-,15-,18-,19-,20-,21-,42?/m1/s1.
What are the key properties of 1-[(2R,6R)-4-[dimethylamino-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]-6-[(E)-2-dimethylphosphorylethenyl]morpholin-2-yl]pyrimidine-2,4-dione?
1-[(2R,6R)-4-[dimethylamino-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]-6-[(E)-2-dimethylphosphorylethenyl]morpholin-2-yl]pyrimidine-2,4-dione has a molecular weight of 634.50 g/mol, XLogP of -0.29, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-4-[dimethylamino-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]-6-[(E)-2-dimethylphosphorylethenyl]morpholin-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 167616518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).