N-[dihydroxy(methyl)-λ4-sulfanyl]-[3-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]phosphonamidic acid;hydroxy-methoxy-methyl-sulfanylidene-λ5-phosphane;methanol

C15H33N3O10P2S2 — CID 178052273

IUPACN-[dihydroxy(methyl)-λ4-sulfanyl]-[3-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]phosphonamidic acid;hydroxy-methoxy-methyl-sulfanylidene-λ5-phosphane;methanol
SMILESCO.COP(C)(O)=S.CS(O)(O)NP(=O)(O)CCCC1CCC(n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C12H22N3O7PS.C2H7O2PS.CH4O/c1-24(20,21)14-23(18,19)8-2-3-9-4-5-11(22-9)15-7-6-10(16)13-12(15)17;1-4-5(2,3)6;1-2/h6-7,9,11,20-21H,2-5,8H2,1H3,(H,13,16,17)(H2,14,18,19);1-2H3,(H,3,6);2H,1H3
InChIKeyJQATZLVMWCNEFR-UHFFFAOYSA-N
MW541.52 g/mol
LogP1.24
Rot. Bonds8

About N-[dihydroxy(methyl)-λ4-sulfanyl]-[3-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]phosphonamidic acid;hydroxy-methoxy-methyl-sulfanylidene-λ5-phosphane;methanol

N-[dihydroxy(methyl)-λ4-sulfanyl]-[3-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]phosphonamidic acid;hydroxy-methoxy-methyl-sulfanylidene-λ5-phosphane;methanol (PubChem CID 178052273) has the molecular formula C15H33N3O10P2S2 and a molecular weight of 541.52 g/mol. Its IUPAC name is N-[dihydroxy(methyl)-λ4-sulfanyl]-[3-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]phosphonamidic acid;hydroxy-methoxy-methyl-sulfanylidene-λ5-phosphane;methanol.

Molecular Properties

Compound NameN-[dihydroxy(methyl)-λ4-sulfanyl]-[3-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]phosphonamidic acid;hydroxy-methoxy-methyl-sulfanylidene-λ5-phosphane;methanol
PubChem CID178052273
Molecular FormulaC15H33N3O10P2S2
Molecular Weight541.52 g/mol
Exact Mass541.11
IUPAC NameN-[dihydroxy(methyl)-λ4-sulfanyl]-[3-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]phosphonamidic acid;hydroxy-methoxy-methyl-sulfanylidene-λ5-phosphane;methanol
SMILESCO.COP(C)(O)=S.CS(O)(O)NP(=O)(O)CCCC1CCC(n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C12H22N3O7PS.C2H7O2PS.CH4O/c1-24(20,21)14-23(18,19)8-2-3-9-4-5-11(22-9)15-7-6-10(16)13-12(15)17;1-4-5(2,3)6;1-2/h6-7,9,11,20-21H,2-5,8H2,1H3,(H,13,16,17)(H2,14,18,19);1-2H3,(H,3,6);2H,1H3
InChIKeyJQATZLVMWCNEFR-UHFFFAOYSA-N
XLogP1.24
TPSA203.57 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.52
LogP ≤ 51.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[dihydroxy(methyl)-λ4-sulfanyl]-[3-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]phosphonamidic acid;hydroxy-methoxy-methyl-sulfanylidene-λ5-phosphane;methanol with MolForge

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Related Compounds

[2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy-hydroxyphosphoryl] methyl hydrogen phosphate
CID 123726760
methanol;1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145071309
1-[5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082493
1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082525
1-[5-(methylaminomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 170586971
2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetaldehyde;methoxymethane
CID 178082508
1-[5-(nitrosomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 144767264
1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 23261037
azanium [[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 75409925
ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol
CID 163227427
1-[(2R,5S)-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70849208
[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-diethoxy-hydroxyphosphanium
CID 172580649

Frequently Asked Questions

What is the IUPAC name of N-[dihydroxy(methyl)-λ4-sulfanyl]-[3-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]phosphonamidic acid;hydroxy-methoxy-methyl-sulfanylidene-λ5-phosphane;methanol?
The IUPAC name of N-[dihydroxy(methyl)-λ4-sulfanyl]-[3-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]phosphonamidic acid;hydroxy-methoxy-methyl-sulfanylidene-λ5-phosphane;methanol (CID 178052273) is N-[dihydroxy(methyl)-λ4-sulfanyl]-[3-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]phosphonamidic acid;hydroxy-methoxy-methyl-sulfanylidene-λ5-phosphane;methanol.
What is the SMILES notation for N-[dihydroxy(methyl)-λ4-sulfanyl]-[3-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]phosphonamidic acid;hydroxy-methoxy-methyl-sulfanylidene-λ5-phosphane;methanol?
The canonical SMILES for N-[dihydroxy(methyl)-λ4-sulfanyl]-[3-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]phosphonamidic acid;hydroxy-methoxy-methyl-sulfanylidene-λ5-phosphane;methanol is CO.COP(C)(O)=S.CS(O)(O)NP(=O)(O)CCCC1CCC(n2ccc(=O)[nH]c2=O)O1.
What is the InChIKey of N-[dihydroxy(methyl)-λ4-sulfanyl]-[3-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]phosphonamidic acid;hydroxy-methoxy-methyl-sulfanylidene-λ5-phosphane;methanol?
The InChIKey is JQATZLVMWCNEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N3O7PS.C2H7O2PS.CH4O/c1-24(20,21)14-23(18,19)8-2-3-9-4-5-11(22-9)15-7-6-10(16)13-12(15)17;1-4-5(2,3)6;1-2/h6-7,9,11,20-21H,2-5,8H2,1H3,(H,13,16,17)(H2,14,18,19);1-2H3,(H,3,6);2H,1H3.
What are the key properties of N-[dihydroxy(methyl)-λ4-sulfanyl]-[3-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]phosphonamidic acid;hydroxy-methoxy-methyl-sulfanylidene-λ5-phosphane;methanol?
N-[dihydroxy(methyl)-λ4-sulfanyl]-[3-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]phosphonamidic acid;hydroxy-methoxy-methyl-sulfanylidene-λ5-phosphane;methanol has a molecular weight of 541.52 g/mol, XLogP of 1.24, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dihydroxy(methyl)-λ4-sulfanyl]-[3-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]phosphonamidic acid;hydroxy-methoxy-methyl-sulfanylidene-λ5-phosphane;methanol is sourced from PubChem (CID 178052273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).