[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]cyclopropyl]phosphonic acid;ethane

C15H26N2O9P2S — CID 170630624

IUPAC[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]cyclopropyl]phosphonic acid;ethane
SMILESCC.COC1C(OP(C)(O)=S)C(C2CC2P(=O)(O)O)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H20N2O9P2S.C2H6/c1-22-11-10(24-25(2,18)27)9(6-5-7(6)26(19,20)21)23-12(11)15-4-3-8(16)14-13(15)17;1-2/h3-4,6-7,9-12H,5H2,1-2H3,(H,18,27)(H,14,16,17)(H2,19,20,21);1-2H3
InChIKeyPMKOSLNAFKNDMH-UHFFFAOYSA-N
MW472.39 g/mol
LogP0.36
Rot. Bonds6

About [2-[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]cyclopropyl]phosphonic acid;ethane

[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]cyclopropyl]phosphonic acid;ethane (PubChem CID 170630624) has the molecular formula C15H26N2O9P2S and a molecular weight of 472.39 g/mol. Its IUPAC name is [2-[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]cyclopropyl]phosphonic acid;ethane.

Molecular Properties

Compound Name[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]cyclopropyl]phosphonic acid;ethane
PubChem CID170630624
Molecular FormulaC15H26N2O9P2S
Molecular Weight472.39 g/mol
Exact Mass472.08
IUPAC Name[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]cyclopropyl]phosphonic acid;ethane
SMILESCC.COC1C(OP(C)(O)=S)C(C2CC2P(=O)(O)O)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H20N2O9P2S.C2H6/c1-22-11-10(24-25(2,18)27)9(6-5-7(6)26(19,20)21)23-12(11)15-4-3-8(16)14-13(15)17;1-2/h3-4,6-7,9-12H,5H2,1-2H3,(H,18,27)(H,14,16,17)(H2,19,20,21);1-2H3
InChIKeyPMKOSLNAFKNDMH-UHFFFAOYSA-N
XLogP0.36
TPSA160.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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
[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155136392
[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(2-phosphonatocyclopropyl)oxolan-3-yl] propan-2-yl phosphate
CID 176803340
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 153213214
1-[(2S,4R)-2-(hydroxymethyl)-5-methoxy-3-oxabicyclo[4.1.0]heptan-4-yl]pyrimidine-2,4-dione
CID 174002533
[(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
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
[3-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate
CID 123393210
1-[(2S,5S)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 69009867
1-[(2R,5R)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70956068
1-[(2S,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465347

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]cyclopropyl]phosphonic acid;ethane?
The IUPAC name of [2-[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]cyclopropyl]phosphonic acid;ethane (CID 170630624) is [2-[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]cyclopropyl]phosphonic acid;ethane.
What is the SMILES notation for [2-[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]cyclopropyl]phosphonic acid;ethane?
The canonical SMILES for [2-[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]cyclopropyl]phosphonic acid;ethane is CC.COC1C(OP(C)(O)=S)C(C2CC2P(=O)(O)O)OC1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [2-[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]cyclopropyl]phosphonic acid;ethane?
The InChIKey is PMKOSLNAFKNDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O9P2S.C2H6/c1-22-11-10(24-25(2,18)27)9(6-5-7(6)26(19,20)21)23-12(11)15-4-3-8(16)14-13(15)17;1-2/h3-4,6-7,9-12H,5H2,1-2H3,(H,18,27)(H,14,16,17)(H2,19,20,21);1-2H3.
What are the key properties of [2-[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]cyclopropyl]phosphonic acid;ethane?
[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]cyclopropyl]phosphonic acid;ethane has a molecular weight of 472.39 g/mol, XLogP of 0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]cyclopropyl]phosphonic acid;ethane is sourced from PubChem (CID 170630624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).