[(1S,2R,3S,4R,5R,6S)-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl] (2S)-2,6-diaminohexanoate

C15H31N2O12P — CID 67907563

IUPAC[(1S,2R,3S,4R,5R,6S)-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl] (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)O[C@H]1C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OP(=O)(O)OCC(O)CO
InChIInChI=1S/C15H31N2O12P/c16-4-2-1-3-8(17)15(24)28-13-11(22)9(20)10(21)12(23)14(13)29-30(25,26)27-6-7(19)5-18/h7-14,18-23H,1-6,16-17H2,(H,25,26)/t7?,8-,9+,10+,11?,12-,13-,14+/m0/s1
InChIKeyGDPITTYJECEHMB-NVHZSMALSA-N
MW462.39 g/mol
LogP-4.33
Rot. Bonds12

About [(1S,2R,3S,4R,5R,6S)-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl] (2S)-2,6-diaminohexanoate

[(1S,2R,3S,4R,5R,6S)-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl] (2S)-2,6-diaminohexanoate (PubChem CID 67907563) has the molecular formula C15H31N2O12P and a molecular weight of 462.39 g/mol. Its IUPAC name is [(1S,2R,3S,4R,5R,6S)-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl] (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,5R,6S)-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl] (2S)-2,6-diaminohexanoate
PubChem CID67907563
Molecular FormulaC15H31N2O12P
Molecular Weight462.39 g/mol
Exact Mass462.16
IUPAC Name[(1S,2R,3S,4R,5R,6S)-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl] (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)O[C@H]1C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OP(=O)(O)OCC(O)CO
InChIInChI=1S/C15H31N2O12P/c16-4-2-1-3-8(17)15(24)28-13-11(22)9(20)10(21)12(23)14(13)29-30(25,26)27-6-7(19)5-18/h7-14,18-23H,1-6,16-17H2,(H,25,26)/t7?,8-,9+,10+,11?,12-,13-,14+/m0/s1
InChIKeyGDPITTYJECEHMB-NVHZSMALSA-N
XLogP-4.33
TPSA255.48 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500462.39
LogP ≤ 5-4.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4R,5R,6S)-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl] (2S)-2,6-diaminohexanoate with MolForge

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Related Compounds

(2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid
CID 102506300
2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate
CID 118407888
2,3-dihydroxypropyl [(2S,3S,5R,6S)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl] hydrogen phosphate
CID 91268485
[[(2S)-2,3-dihydroxypropoxy]-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxyazanium
CID 140689894
4-[1-[[(2S)-2,6-diaminohexanoyl]oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid
CID 173285680
3-aminopropyl [(1R,2R,3R,4R,5R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] hydrogen phosphate
CID 10745373
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] (2S)-2,6-diaminohexanoate
CID 56998830
[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] tetracosanoate
CID 138275408
[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentadecanoate
CID 75961491
[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octanoate
CID 138280883
[(2S)-2-hydroxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 102506295
CID 175855975
CID 175855975

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,5R,6S)-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl] (2S)-2,6-diaminohexanoate?
The IUPAC name of [(1S,2R,3S,4R,5R,6S)-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl] (2S)-2,6-diaminohexanoate (CID 67907563) is [(1S,2R,3S,4R,5R,6S)-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl] (2S)-2,6-diaminohexanoate.
What is the SMILES notation for [(1S,2R,3S,4R,5R,6S)-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl] (2S)-2,6-diaminohexanoate?
The canonical SMILES for [(1S,2R,3S,4R,5R,6S)-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl] (2S)-2,6-diaminohexanoate is NCCCC[C@H](N)C(=O)O[C@H]1C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OP(=O)(O)OCC(O)CO.
What is the InChIKey of [(1S,2R,3S,4R,5R,6S)-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl] (2S)-2,6-diaminohexanoate?
The InChIKey is GDPITTYJECEHMB-NVHZSMALSA-N. The full InChI is InChI=1S/C15H31N2O12P/c16-4-2-1-3-8(17)15(24)28-13-11(22)9(20)10(21)12(23)14(13)29-30(25,26)27-6-7(19)5-18/h7-14,18-23H,1-6,16-17H2,(H,25,26)/t7?,8-,9+,10+,11?,12-,13-,14+/m0/s1.
What are the key properties of [(1S,2R,3S,4R,5R,6S)-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl] (2S)-2,6-diaminohexanoate?
[(1S,2R,3S,4R,5R,6S)-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl] (2S)-2,6-diaminohexanoate has a molecular weight of 462.39 g/mol, XLogP of -4.33, 12 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,5R,6S)-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl] (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 67907563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).