2-[[(1S,2R,3R,4S,5S,6R)-2-[carboxymethyl(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid

C10H18O14P2 — CID 10971925

IUPAC2-[[(1S,2R,3R,4S,5S,6R)-2-[carboxymethyl(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid
SMILESO=C(O)CP(=O)(O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)C(O)[C@@H]1OP(=O)(O)CC(=O)O
InChIInChI=1S/C10H18O14P2/c11-3(12)1-25(19,20)23-9-7(17)5(15)6(16)8(18)10(9)24-26(21,22)2-4(13)14/h5-10,15-18H,1-2H2,(H,11,12)(H,13,14)(H,19,20)(H,21,22)/t5-,6-,7+,8?,9+,10-/m0/s1
InChIKeyBGUGJWRFCUEBGG-JUEUASBJSA-N
MW424.19 g/mol
LogP-3.25
Rot. Bonds8

About 2-[[(1S,2R,3R,4S,5S,6R)-2-[carboxymethyl(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid

2-[[(1S,2R,3R,4S,5S,6R)-2-[carboxymethyl(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid (PubChem CID 10971925) has the molecular formula C10H18O14P2 and a molecular weight of 424.19 g/mol. Its IUPAC name is 2-[[(1S,2R,3R,4S,5S,6R)-2-[carboxymethyl(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid.

Molecular Properties

Compound Name2-[[(1S,2R,3R,4S,5S,6R)-2-[carboxymethyl(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid
PubChem CID10971925
Molecular FormulaC10H18O14P2
Molecular Weight424.19 g/mol
Exact Mass424.02
IUPAC Name2-[[(1S,2R,3R,4S,5S,6R)-2-[carboxymethyl(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid
SMILESO=C(O)CP(=O)(O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)C(O)[C@@H]1OP(=O)(O)CC(=O)O
InChIInChI=1S/C10H18O14P2/c11-3(12)1-25(19,20)23-9-7(17)5(15)6(16)8(18)10(9)24-26(21,22)2-4(13)14/h5-10,15-18H,1-2H2,(H,11,12)(H,13,14)(H,19,20)(H,21,22)/t5-,6-,7+,8?,9+,10-/m0/s1
InChIKeyBGUGJWRFCUEBGG-JUEUASBJSA-N
XLogP-3.25
TPSA248.58 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.19
LogP ≤ 5-3.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,3R,4S,5S,6R)-2-[carboxymethyl(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid?
The IUPAC name of 2-[[(1S,2R,3R,4S,5S,6R)-2-[carboxymethyl(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid (CID 10971925) is 2-[[(1S,2R,3R,4S,5S,6R)-2-[carboxymethyl(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid.
What is the SMILES notation for 2-[[(1S,2R,3R,4S,5S,6R)-2-[carboxymethyl(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid?
The canonical SMILES for 2-[[(1S,2R,3R,4S,5S,6R)-2-[carboxymethyl(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid is O=C(O)CP(=O)(O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)C(O)[C@@H]1OP(=O)(O)CC(=O)O.
What is the InChIKey of 2-[[(1S,2R,3R,4S,5S,6R)-2-[carboxymethyl(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid?
The InChIKey is BGUGJWRFCUEBGG-JUEUASBJSA-N. The full InChI is InChI=1S/C10H18O14P2/c11-3(12)1-25(19,20)23-9-7(17)5(15)6(16)8(18)10(9)24-26(21,22)2-4(13)14/h5-10,15-18H,1-2H2,(H,11,12)(H,13,14)(H,19,20)(H,21,22)/t5-,6-,7+,8?,9+,10-/m0/s1.
What are the key properties of 2-[[(1S,2R,3R,4S,5S,6R)-2-[carboxymethyl(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid?
2-[[(1S,2R,3R,4S,5S,6R)-2-[carboxymethyl(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid has a molecular weight of 424.19 g/mol, XLogP of -3.25, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,3R,4S,5S,6R)-2-[carboxymethyl(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid is sourced from PubChem (CID 10971925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).