[(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate

C6H17NO11P2 — CID 156618029

IUPAC[(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate
SMILESN[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C6H17NO11P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-6,8-10H,1-2,7H2,(H2,11,12,13)(H2,14,15,16)/t3-,4-,5-,6-/m1/s1
InChIKeyDIGBOUNXWJKFAH-KVTDHHQDSA-N
MW341.15 g/mol
LogP-3.38
Rot. Bonds9

About [(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate

[(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate (PubChem CID 156618029) has the molecular formula C6H17NO11P2 and a molecular weight of 341.15 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate
PubChem CID156618029
Molecular FormulaC6H17NO11P2
Molecular Weight341.15 g/mol
Exact Mass341.03
IUPAC Name[(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate
SMILESN[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C6H17NO11P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-6,8-10H,1-2,7H2,(H2,11,12,13)(H2,14,15,16)/t3-,4-,5-,6-/m1/s1
InChIKeyDIGBOUNXWJKFAH-KVTDHHQDSA-N
XLogP-3.38
TPSA220.23 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.15
LogP ≤ 5-3.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate with MolForge

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Related Compounds

(6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate
CID 175109402
[(3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate
CID 45109785
[(2R,3R)-3-amino-2,4-dihydroxybutyl] dihydrogen phosphate
CID 89155758
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417
GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT
CID 126960458
CID 89401296
CID 89401296
(6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 175056862
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] dihydrogen phosphate
CID 15942876
dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate
CID 173279543
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo(513C)pentyl] dihydrogen phosphate
CID 14029335
2-amino-3-hydroxy-4-phosphonooxybutanoic acid
CID 1007

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate (CID 156618029) is [(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate is N[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate?
The InChIKey is DIGBOUNXWJKFAH-KVTDHHQDSA-N. The full InChI is InChI=1S/C6H17NO11P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-6,8-10H,1-2,7H2,(H2,11,12,13)(H2,14,15,16)/t3-,4-,5-,6-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate?
[(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate has a molecular weight of 341.15 g/mol, XLogP of -3.38, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate is sourced from PubChem (CID 156618029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).