(2R,3S,4R,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide;phosphono dihydrogen phosphate

C8H19NO14P2 — CID 158104006

IUPAC(2R,3S,4R,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide;phosphono dihydrogen phosphate
SMILESCC(=O)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C8H15NO7.H4O7P2/c1-3(11)9-8(16)7(15)6(14)5(13)4(12)2-10;1-8(2,3)7-9(4,5)6/h4-7,10,12-15H,2H2,1H3,(H,9,11,16);(H2,1,2,3)(H2,4,5,6)/t4-,5-,6+,7-;/m1./s1
InChIKeyFPPNMVIVYRZCHV-FCWDRERSSA-N
MW415.18 g/mol
LogP-4.73
Rot. Bonds7

About (2R,3S,4R,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide;phosphono dihydrogen phosphate

(2R,3S,4R,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide;phosphono dihydrogen phosphate (PubChem CID 158104006) has the molecular formula C8H19NO14P2 and a molecular weight of 415.18 g/mol. Its IUPAC name is (2R,3S,4R,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name(2R,3S,4R,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide;phosphono dihydrogen phosphate
PubChem CID158104006
Molecular FormulaC8H19NO14P2
Molecular Weight415.18 g/mol
Exact Mass415.03
IUPAC Name(2R,3S,4R,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide;phosphono dihydrogen phosphate
SMILESCC(=O)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C8H15NO7.H4O7P2/c1-3(11)9-8(16)7(15)6(14)5(13)4(12)2-10;1-8(2,3)7-9(4,5)6/h4-7,10,12-15H,2H2,1H3,(H,9,11,16);(H2,1,2,3)(H2,4,5,6)/t4-,5-,6+,7-;/m1./s1
InChIKeyFPPNMVIVYRZCHV-FCWDRERSSA-N
XLogP-4.73
TPSA271.61 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.18
LogP ≤ 5-4.73
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide
CID 18631221
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-propanoylhexanamide
CID 18658603
[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy-phosphonooxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 87521416
phosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate
CID 87139786
(2R,3S,4R,5R)-N-hexanoyl-2,3,4,5,6-pentahydroxyhexanamide
CID 141176640
(2R,3R,4S,5R,6R)-N-[2-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide
CID 102513201
2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate
CID 135285818
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione
CID 87065543
N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]nonanamide
CID 141113307
N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]undecanamide
CID 141113312
N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]heptanamide
CID 141113311
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide;phosphono dihydrogen phosphate?
The IUPAC name of (2R,3S,4R,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide;phosphono dihydrogen phosphate (CID 158104006) is (2R,3S,4R,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide;phosphono dihydrogen phosphate.
What is the SMILES notation for (2R,3S,4R,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide;phosphono dihydrogen phosphate?
The canonical SMILES for (2R,3S,4R,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide;phosphono dihydrogen phosphate is CC(=O)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of (2R,3S,4R,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide;phosphono dihydrogen phosphate?
The InChIKey is FPPNMVIVYRZCHV-FCWDRERSSA-N. The full InChI is InChI=1S/C8H15NO7.H4O7P2/c1-3(11)9-8(16)7(15)6(14)5(13)4(12)2-10;1-8(2,3)7-9(4,5)6/h4-7,10,12-15H,2H2,1H3,(H,9,11,16);(H2,1,2,3)(H2,4,5,6)/t4-,5-,6+,7-;/m1./s1.
What are the key properties of (2R,3S,4R,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide;phosphono dihydrogen phosphate?
(2R,3S,4R,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide;phosphono dihydrogen phosphate has a molecular weight of 415.18 g/mol, XLogP of -4.73, 7 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide;phosphono dihydrogen phosphate is sourced from PubChem (CID 158104006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).