(1,3-dihydroxy-2-methyl-4-phosphonooxybutan-2-yl) dihydrogen phosphate

C5H14O10P2 — CID 146425126

IUPAC(1,3-dihydroxy-2-methyl-4-phosphonooxybutan-2-yl) dihydrogen phosphate
SMILESCC(CO)(OP(=O)(O)O)C(O)COP(=O)(O)O
InChIInChI=1S/C5H14O10P2/c1-5(3-6,15-17(11,12)13)4(7)2-14-16(8,9)10/h4,6-7H,2-3H2,1H3,(H2,8,9,10)(H2,11,12,13)
InChIKeySNSKFVDLGMTNGJ-UHFFFAOYSA-N
MW296.11 g/mol
LogP-1.68
Rot. Bonds7

About (1,3-dihydroxy-2-methyl-4-phosphonooxybutan-2-yl) dihydrogen phosphate

(1,3-dihydroxy-2-methyl-4-phosphonooxybutan-2-yl) dihydrogen phosphate (PubChem CID 146425126) has the molecular formula C5H14O10P2 and a molecular weight of 296.11 g/mol. Its IUPAC name is (1,3-dihydroxy-2-methyl-4-phosphonooxybutan-2-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(1,3-dihydroxy-2-methyl-4-phosphonooxybutan-2-yl) dihydrogen phosphate
PubChem CID146425126
Molecular FormulaC5H14O10P2
Molecular Weight296.11 g/mol
Exact Mass296.01
IUPAC Name(1,3-dihydroxy-2-methyl-4-phosphonooxybutan-2-yl) dihydrogen phosphate
SMILESCC(CO)(OP(=O)(O)O)C(O)COP(=O)(O)O
InChIInChI=1S/C5H14O10P2/c1-5(3-6,15-17(11,12)13)4(7)2-14-16(8,9)10/h4,6-7H,2-3H2,1H3,(H2,8,9,10)(H2,11,12,13)
InChIKeySNSKFVDLGMTNGJ-UHFFFAOYSA-N
XLogP-1.68
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.11
LogP ≤ 5-1.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-4,4,4-trideuterio-2,3-dihydroxy-3-(hydroxymethyl)butyl] dihydrogen phosphate
CID 71750334
[(2R,3S)-3-(deuteriomethyl)-2,3,4-trihydroxybutyl] dihydrogen phosphate
CID 91528277
(2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate
CID 58431242
phosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate
CID 174720285
2,3-dihydroxypropyl dihydrogen phosphate;hydrate
CID 88718153
2,3-dihydroxypropyl dihydrogen phosphate;zinc
CID 88760413
dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate
CID 173279543
[3,3-dihydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate
CID 141011035
[(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate
CID 54421134
(2,3-dimethyl-2-phosphonooxypentan-3-yl) dihydrogen phosphate
CID 87919109
trimagnesium;2,3-dihydroxypropyl dihydrogen phosphate;hydride
CID 174390583
[(2R)-2,3-dimethoxypropyl] dihydrogen phosphate
CID 118688296

Frequently Asked Questions

What is the IUPAC name of (1,3-dihydroxy-2-methyl-4-phosphonooxybutan-2-yl) dihydrogen phosphate?
The IUPAC name of (1,3-dihydroxy-2-methyl-4-phosphonooxybutan-2-yl) dihydrogen phosphate (CID 146425126) is (1,3-dihydroxy-2-methyl-4-phosphonooxybutan-2-yl) dihydrogen phosphate.
What is the SMILES notation for (1,3-dihydroxy-2-methyl-4-phosphonooxybutan-2-yl) dihydrogen phosphate?
The canonical SMILES for (1,3-dihydroxy-2-methyl-4-phosphonooxybutan-2-yl) dihydrogen phosphate is CC(CO)(OP(=O)(O)O)C(O)COP(=O)(O)O.
What is the InChIKey of (1,3-dihydroxy-2-methyl-4-phosphonooxybutan-2-yl) dihydrogen phosphate?
The InChIKey is SNSKFVDLGMTNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14O10P2/c1-5(3-6,15-17(11,12)13)4(7)2-14-16(8,9)10/h4,6-7H,2-3H2,1H3,(H2,8,9,10)(H2,11,12,13).
What are the key properties of (1,3-dihydroxy-2-methyl-4-phosphonooxybutan-2-yl) dihydrogen phosphate?
(1,3-dihydroxy-2-methyl-4-phosphonooxybutan-2-yl) dihydrogen phosphate has a molecular weight of 296.11 g/mol, XLogP of -1.68, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dihydroxy-2-methyl-4-phosphonooxybutan-2-yl) dihydrogen phosphate is sourced from PubChem (CID 146425126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).