[[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]boranuide

C18H37BO9P- — CID 152811134

IUPAC[[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]boranuide
SMILES[BH3-]P(=O)(OC[C@H]1O[C@@H](C)C(O)[C@H]1OC(C)C)O[C@@H]1C(O)[C@H](C)O[C@@H]1COC(C)C
InChIInChI=1S/C18H37BO9P/c1-9(2)23-7-13-18(16(21)12(6)26-13)28-29(19,22)24-8-14-17(25-10(3)4)15(20)11(5)27-14/h9-18,20-21H,7-8H2,1-6,19H3/q-1/t11-,12-,13+,14+,15?,16?,17-,18-,29?/m0/s1
InChIKeySRCGCUDXAPQKKB-LVKFNIRLSA-N
MW439.27 g/mol
LogP0.38
Rot. Bonds10

About [[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]boranuide

[[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]boranuide (PubChem CID 152811134) has the molecular formula C18H37BO9P- and a molecular weight of 439.27 g/mol. Its IUPAC name is [[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]boranuide.

Molecular Properties

Compound Name[[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]boranuide
PubChem CID152811134
Molecular FormulaC18H37BO9P-
Molecular Weight439.27 g/mol
Exact Mass439.23
IUPAC Name[[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]boranuide
SMILES[BH3-]P(=O)(OC[C@H]1O[C@@H](C)C(O)[C@H]1OC(C)C)O[C@@H]1C(O)[C@H](C)O[C@@H]1COC(C)C
InChIInChI=1S/C18H37BO9P/c1-9(2)23-7-13-18(16(21)12(6)26-13)28-29(19,22)24-8-14-17(25-10(3)4)15(20)11(5)27-14/h9-18,20-21H,7-8H2,1-6,19H3/q-1/t11-,12-,13+,14+,15?,16?,17-,18-,29?/m0/s1
InChIKeySRCGCUDXAPQKKB-LVKFNIRLSA-N
XLogP0.38
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]boranuide with MolForge

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Related Compounds

[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate
CID 59914417
(2S,3R,5R)-4-dihydroxyphosphinothioyloxy-2-methyl-5-(propan-2-yloxymethyl)oxolan-3-ol
CID 58584292
[(2R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2S,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate
CID 59905543
[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2S,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate
CID 59991690
[(2R,4R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methyl phosphate;tungsten
CID 59991686
CID 59925261
CID 59925261
[(2R,3R,5S)-4-amino-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate
CID 59914593
methyl [(2R,4R,5S)-5-methyl-2-(propan-2-yloxymethyl)-4-sulfanyloxolan-3-yl] [(2R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methyl phosphate
CID 59925338
[(2R,3S,4S,5S)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]methoxy-methylphosphinic acid
CID 158256198
[(2R,5R)-5-amino-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-N-[(2S,5R)-4-hydroxy-5-(iodoamino)-2-(propan-2-yloxymethyl)oxolan-3-yl]phosphonamidic acid
CID 174001479
[(1S,3S)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methyl [(2R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] hydrogen phosphate
CID 59925342
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]boranuide?
The IUPAC name of [[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]boranuide (CID 152811134) is [[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]boranuide.
What is the SMILES notation for [[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]boranuide?
The canonical SMILES for [[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]boranuide is [BH3-]P(=O)(OC[C@H]1O[C@@H](C)C(O)[C@H]1OC(C)C)O[C@@H]1C(O)[C@H](C)O[C@@H]1COC(C)C.
What is the InChIKey of [[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]boranuide?
The InChIKey is SRCGCUDXAPQKKB-LVKFNIRLSA-N. The full InChI is InChI=1S/C18H37BO9P/c1-9(2)23-7-13-18(16(21)12(6)26-13)28-29(19,22)24-8-14-17(25-10(3)4)15(20)11(5)27-14/h9-18,20-21H,7-8H2,1-6,19H3/q-1/t11-,12-,13+,14+,15?,16?,17-,18-,29?/m0/s1.
What are the key properties of [[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]boranuide?
[[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]boranuide has a molecular weight of 439.27 g/mol, XLogP of 0.38, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]boranuide is sourced from PubChem (CID 152811134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).