[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(2-phosphonatocyclopropyl)oxolan-3-yl] propan-2-yl phosphate

C15H21N2O11P2-3 — CID 176803340

IUPAC[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(2-phosphonatocyclopropyl)oxolan-3-yl] propan-2-yl phosphate
SMILESCO[C@H]1C(OP(=O)([O-])OC(C)C)[C@@H](C2CC2P(=O)([O-])[O-])O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H24N2O11P2/c1-7(2)27-30(23,24)28-12-11(8-6-9(8)29(20,21)22)26-14(13(12)25-3)17-5-4-10(18)16-15(17)19/h4-5,7-9,11-14H,6H2,1-3H3,(H,23,24)(H,16,18,19)(H2,20,21,22)/p-3/t8?,9?,11-,12?,13+,14-/m1/s1
InChIKeySXAWLUCAXPQYFC-XCOWOFACSA-K
MW467.28 g/mol
LogP-1.97
Rot. Bonds8

About [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(2-phosphonatocyclopropyl)oxolan-3-yl] propan-2-yl phosphate

[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(2-phosphonatocyclopropyl)oxolan-3-yl] propan-2-yl phosphate (PubChem CID 176803340) has the molecular formula C15H21N2O11P2-3 and a molecular weight of 467.28 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(2-phosphonatocyclopropyl)oxolan-3-yl] propan-2-yl phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(2-phosphonatocyclopropyl)oxolan-3-yl] propan-2-yl phosphate
PubChem CID176803340
Molecular FormulaC15H21N2O11P2-3
Molecular Weight467.28 g/mol
Exact Mass467.06
IUPAC Name[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(2-phosphonatocyclopropyl)oxolan-3-yl] propan-2-yl phosphate
SMILESCO[C@H]1C(OP(=O)([O-])OC(C)C)[C@@H](C2CC2P(=O)([O-])[O-])O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H24N2O11P2/c1-7(2)27-30(23,24)28-12-11(8-6-9(8)29(20,21)22)26-14(13(12)25-3)17-5-4-10(18)16-15(17)19/h4-5,7-9,11-14H,6H2,1-3H3,(H,23,24)(H,16,18,19)(H2,20,21,22)/p-3/t8?,9?,11-,12?,13+,14-/m1/s1
InChIKeySXAWLUCAXPQYFC-XCOWOFACSA-K
XLogP-1.97
TPSA195.10 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.28
LogP ≤ 5-1.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(2-phosphonocyclopropyl)oxolan-3-yl]oxy-propan-2-ylphosphinate
CID 169205573
[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]cyclopropyl]phosphonic acid;ethane
CID 170630624
[(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate
CID 122600466
1-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 139337736
1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 126576968
[(E)-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]iminomethyl]-methoxyphosphinic acid
CID 177266869
[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[3-[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-4-methoxyoxolan-3-yl] propan-2-yl phosphate
CID 177291486
3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[ethoxy(methyl)phosphoryl]cyclopropyl]-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 159139017
1-[(2R,5R)-5-ethyl-3-methoxy-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174076442
1-[(2S,4R)-2-(hydroxymethyl)-5-methoxy-3-oxabicyclo[4.1.0]heptan-4-yl]pyrimidine-2,4-dione
CID 174002533
1-[(2S,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465347
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 153213214

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(2-phosphonatocyclopropyl)oxolan-3-yl] propan-2-yl phosphate?
The IUPAC name of [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(2-phosphonatocyclopropyl)oxolan-3-yl] propan-2-yl phosphate (CID 176803340) is [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(2-phosphonatocyclopropyl)oxolan-3-yl] propan-2-yl phosphate.
What is the SMILES notation for [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(2-phosphonatocyclopropyl)oxolan-3-yl] propan-2-yl phosphate?
The canonical SMILES for [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(2-phosphonatocyclopropyl)oxolan-3-yl] propan-2-yl phosphate is CO[C@H]1C(OP(=O)([O-])OC(C)C)[C@@H](C2CC2P(=O)([O-])[O-])O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(2-phosphonatocyclopropyl)oxolan-3-yl] propan-2-yl phosphate?
The InChIKey is SXAWLUCAXPQYFC-XCOWOFACSA-K. The full InChI is InChI=1S/C15H24N2O11P2/c1-7(2)27-30(23,24)28-12-11(8-6-9(8)29(20,21)22)26-14(13(12)25-3)17-5-4-10(18)16-15(17)19/h4-5,7-9,11-14H,6H2,1-3H3,(H,23,24)(H,16,18,19)(H2,20,21,22)/p-3/t8?,9?,11-,12?,13+,14-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(2-phosphonatocyclopropyl)oxolan-3-yl] propan-2-yl phosphate?
[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(2-phosphonatocyclopropyl)oxolan-3-yl] propan-2-yl phosphate has a molecular weight of 467.28 g/mol, XLogP of -1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(2-phosphonatocyclopropyl)oxolan-3-yl] propan-2-yl phosphate is sourced from PubChem (CID 176803340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).