(3S)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid

C6H14O10P2 — CID 22833574

IUPAC(3S)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid
SMILESC[C@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O
InChIInChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m0/s1
InChIKeySIGQQUBJQXSAMW-LURJTMIESA-N
MW308.12 g/mol
LogP-0.17
Rot. Bonds8

About (3S)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid

(3S)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid (PubChem CID 22833574) has the molecular formula C6H14O10P2 and a molecular weight of 308.12 g/mol. Its IUPAC name is (3S)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid
PubChem CID22833574
Molecular FormulaC6H14O10P2
Molecular Weight308.12 g/mol
Exact Mass308.01
IUPAC Name(3S)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid
SMILESC[C@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O
InChIInChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m0/s1
InChIKeySIGQQUBJQXSAMW-LURJTMIESA-N
XLogP-0.17
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid?
The IUPAC name of (3S)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid (CID 22833574) is (3S)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid.
What is the SMILES notation for (3S)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid?
The canonical SMILES for (3S)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid is C[C@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O.
What is the InChIKey of (3S)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid?
The InChIKey is SIGQQUBJQXSAMW-LURJTMIESA-N. The full InChI is InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m0/s1.
What are the key properties of (3S)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid?
(3S)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid has a molecular weight of 308.12 g/mol, XLogP of -0.17, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid is sourced from PubChem (CID 22833574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).