bis[[hydroxymethoxy(oxido)phosphoryl]oxy]methyl hydroxymethyl phosphate

C4H10O15P3-3 — CID 159972086

IUPACbis[[hydroxymethoxy(oxido)phosphoryl]oxy]methyl hydroxymethyl phosphate
SMILESO=P([O-])(OCO)OC(OP(=O)([O-])OCO)OP(=O)([O-])OCO
InChIInChI=1S/C4H13O15P3/c5-1-14-20(8,9)17-4(18-21(10,11)15-2-6)19-22(12,13)16-3-7/h4-7H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3
InChIKeyOERGCPGRJCTSSX-UHFFFAOYSA-K
MW391.03 g/mol
LogP-3.38
Rot. Bonds12

About bis[[hydroxymethoxy(oxido)phosphoryl]oxy]methyl hydroxymethyl phosphate

bis[[hydroxymethoxy(oxido)phosphoryl]oxy]methyl hydroxymethyl phosphate (PubChem CID 159972086) has the molecular formula C4H10O15P3-3 and a molecular weight of 391.03 g/mol. Its IUPAC name is bis[[hydroxymethoxy(oxido)phosphoryl]oxy]methyl hydroxymethyl phosphate.

Molecular Properties

Compound Namebis[[hydroxymethoxy(oxido)phosphoryl]oxy]methyl hydroxymethyl phosphate
PubChem CID159972086
Molecular FormulaC4H10O15P3-3
Molecular Weight391.03 g/mol
Exact Mass390.92
IUPAC Namebis[[hydroxymethoxy(oxido)phosphoryl]oxy]methyl hydroxymethyl phosphate
SMILESO=P([O-])(OCO)OC(OP(=O)([O-])OCO)OP(=O)([O-])OCO
InChIInChI=1S/C4H13O15P3/c5-1-14-20(8,9)17-4(18-21(10,11)15-2-6)19-22(12,13)16-3-7/h4-7H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3
InChIKeyOERGCPGRJCTSSX-UHFFFAOYSA-K
XLogP-3.38
TPSA236.46 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.03
LogP ≤ 5-3.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl hydroxymethyl phosphate
CID 153073426
sodium 1,3-dihydroxypropan-2-yl phosphate
CID 19940238
1,3-dihydroxypropan-2-yl hydrogen phosphate
CID 66557594
hydroxymethyl hydrogen phosphate;methane;propane
CID 159004850
bis(hydroxymethyl) hydrogen phosphate
CID 18504364
bis(hydroxymethoxy)phosphoryl bis(hydroxymethyl) phosphate
CID 91170796
[1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl phosphate
CID 53299181
disodium;1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrogen phosphate
CID 172694336
disodium;(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) phosphate;pentahydrate
CID 166603873
[hydroperoxy(methyl)phosphoryl]oxymethanol
CID 87159447
[2,2-bis[[hydroxymethoxy(oxido)phosphoryl]oxymethoxymethyl]-3-[methoxy(oxido)phosphoryl]oxypropoxy]methyl hydroxymethyl phosphate
CID 158037755
[(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)propan-2-yl phosphate
CID 172836659

Frequently Asked Questions

What is the IUPAC name of bis[[hydroxymethoxy(oxido)phosphoryl]oxy]methyl hydroxymethyl phosphate?
The IUPAC name of bis[[hydroxymethoxy(oxido)phosphoryl]oxy]methyl hydroxymethyl phosphate (CID 159972086) is bis[[hydroxymethoxy(oxido)phosphoryl]oxy]methyl hydroxymethyl phosphate.
What is the SMILES notation for bis[[hydroxymethoxy(oxido)phosphoryl]oxy]methyl hydroxymethyl phosphate?
The canonical SMILES for bis[[hydroxymethoxy(oxido)phosphoryl]oxy]methyl hydroxymethyl phosphate is O=P([O-])(OCO)OC(OP(=O)([O-])OCO)OP(=O)([O-])OCO.
What is the InChIKey of bis[[hydroxymethoxy(oxido)phosphoryl]oxy]methyl hydroxymethyl phosphate?
The InChIKey is OERGCPGRJCTSSX-UHFFFAOYSA-K. The full InChI is InChI=1S/C4H13O15P3/c5-1-14-20(8,9)17-4(18-21(10,11)15-2-6)19-22(12,13)16-3-7/h4-7H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3.
What are the key properties of bis[[hydroxymethoxy(oxido)phosphoryl]oxy]methyl hydroxymethyl phosphate?
bis[[hydroxymethoxy(oxido)phosphoryl]oxy]methyl hydroxymethyl phosphate has a molecular weight of 391.03 g/mol, XLogP of -3.38, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[hydroxymethoxy(oxido)phosphoryl]oxy]methyl hydroxymethyl phosphate is sourced from PubChem (CID 159972086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).