2-[(3R,4S,5S)-3,4,5-trihydroxy-7-phosphonoheptan-2-yl]propanedioic acid

C10H19O10P — CID 177377808

IUPAC2-[(3R,4S,5S)-3,4,5-trihydroxy-7-phosphonoheptan-2-yl]propanedioic acid
SMILESCC(C(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H](O)CCP(=O)(O)O
InChIInChI=1S/C10H19O10P/c1-4(6(9(14)15)10(16)17)7(12)8(13)5(11)2-3-21(18,19)20/h4-8,11-13H,2-3H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)/t4?,5-,7+,8-/m0/s1
InChIKeyPBPQQKVXKFBBKT-ADSCKCJESA-N
MW330.23 g/mol
LogP-1.94
Rot. Bonds9

About 2-[(3R,4S,5S)-3,4,5-trihydroxy-7-phosphonoheptan-2-yl]propanedioic acid

2-[(3R,4S,5S)-3,4,5-trihydroxy-7-phosphonoheptan-2-yl]propanedioic acid (PubChem CID 177377808) has the molecular formula C10H19O10P and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-[(3R,4S,5S)-3,4,5-trihydroxy-7-phosphonoheptan-2-yl]propanedioic acid.

Molecular Properties

Compound Name2-[(3R,4S,5S)-3,4,5-trihydroxy-7-phosphonoheptan-2-yl]propanedioic acid
PubChem CID177377808
Molecular FormulaC10H19O10P
Molecular Weight330.23 g/mol
Exact Mass330.07
IUPAC Name2-[(3R,4S,5S)-3,4,5-trihydroxy-7-phosphonoheptan-2-yl]propanedioic acid
SMILESCC(C(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H](O)CCP(=O)(O)O
InChIInChI=1S/C10H19O10P/c1-4(6(9(14)15)10(16)17)7(12)8(13)5(11)2-3-21(18,19)20/h4-8,11-13H,2-3H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)/t4?,5-,7+,8-/m0/s1
InChIKeyPBPQQKVXKFBBKT-ADSCKCJESA-N
XLogP-1.94
TPSA192.82 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.23
LogP ≤ 5-1.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S,5S)-3,4,5-trihydroxy-7-phosphonoheptan-2-yl]propanedioic acid?
The IUPAC name of 2-[(3R,4S,5S)-3,4,5-trihydroxy-7-phosphonoheptan-2-yl]propanedioic acid (CID 177377808) is 2-[(3R,4S,5S)-3,4,5-trihydroxy-7-phosphonoheptan-2-yl]propanedioic acid.
What is the SMILES notation for 2-[(3R,4S,5S)-3,4,5-trihydroxy-7-phosphonoheptan-2-yl]propanedioic acid?
The canonical SMILES for 2-[(3R,4S,5S)-3,4,5-trihydroxy-7-phosphonoheptan-2-yl]propanedioic acid is CC(C(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H](O)CCP(=O)(O)O.
What is the InChIKey of 2-[(3R,4S,5S)-3,4,5-trihydroxy-7-phosphonoheptan-2-yl]propanedioic acid?
The InChIKey is PBPQQKVXKFBBKT-ADSCKCJESA-N. The full InChI is InChI=1S/C10H19O10P/c1-4(6(9(14)15)10(16)17)7(12)8(13)5(11)2-3-21(18,19)20/h4-8,11-13H,2-3H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)/t4?,5-,7+,8-/m0/s1.
What are the key properties of 2-[(3R,4S,5S)-3,4,5-trihydroxy-7-phosphonoheptan-2-yl]propanedioic acid?
2-[(3R,4S,5S)-3,4,5-trihydroxy-7-phosphonoheptan-2-yl]propanedioic acid has a molecular weight of 330.23 g/mol, XLogP of -1.94, 9 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S,5S)-3,4,5-trihydroxy-7-phosphonoheptan-2-yl]propanedioic acid is sourced from PubChem (CID 177377808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).