N-[(4R,5R,6R)-2,4-dihydroxy-2-oxo-6-[(1S,2S)-1,2,3-trihydroxypropyl]-1,2λ5-oxaphosphinan-5-yl]acetamide

C9H18NO8P — CID 23420489

IUPACN-[(4R,5R,6R)-2,4-dihydroxy-2-oxo-6-[(1S,2S)-1,2,3-trihydroxypropyl]-1,2λ5-oxaphosphinan-5-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H]([C@@H](O)[C@@H](O)CO)OP(=O)(O)C[C@@H]1O
InChIInChI=1S/C9H18NO8P/c1-4(12)10-7-6(14)3-19(16,17)18-9(7)8(15)5(13)2-11/h5-9,11,13-15H,2-3H2,1H3,(H,10,12)(H,16,17)/t5-,6-,7+,8-,9+/m0/s1
InChIKeyHAVDXBJREGIILI-VRGHQRLXSA-N
MW299.22 g/mol
LogP-2.85
Rot. Bonds4

About N-[(4R,5R,6R)-2,4-dihydroxy-2-oxo-6-[(1S,2S)-1,2,3-trihydroxypropyl]-1,2λ5-oxaphosphinan-5-yl]acetamide

N-[(4R,5R,6R)-2,4-dihydroxy-2-oxo-6-[(1S,2S)-1,2,3-trihydroxypropyl]-1,2λ5-oxaphosphinan-5-yl]acetamide (PubChem CID 23420489) has the molecular formula C9H18NO8P and a molecular weight of 299.22 g/mol. Its IUPAC name is N-[(4R,5R,6R)-2,4-dihydroxy-2-oxo-6-[(1S,2S)-1,2,3-trihydroxypropyl]-1,2λ5-oxaphosphinan-5-yl]acetamide.

Molecular Properties

Compound NameN-[(4R,5R,6R)-2,4-dihydroxy-2-oxo-6-[(1S,2S)-1,2,3-trihydroxypropyl]-1,2λ5-oxaphosphinan-5-yl]acetamide
PubChem CID23420489
Molecular FormulaC9H18NO8P
Molecular Weight299.22 g/mol
Exact Mass299.08
IUPAC NameN-[(4R,5R,6R)-2,4-dihydroxy-2-oxo-6-[(1S,2S)-1,2,3-trihydroxypropyl]-1,2λ5-oxaphosphinan-5-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H]([C@@H](O)[C@@H](O)CO)OP(=O)(O)C[C@@H]1O
InChIInChI=1S/C9H18NO8P/c1-4(12)10-7-6(14)3-19(16,17)18-9(7)8(15)5(13)2-11/h5-9,11,13-15H,2-3H2,1H3,(H,10,12)(H,16,17)/t5-,6-,7+,8-,9+/m0/s1
InChIKeyHAVDXBJREGIILI-VRGHQRLXSA-N
XLogP-2.85
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.22
LogP ≤ 5-2.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3R,4S,6S)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide
CID 156618959
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
CID 68765363
N-[(2R,3R,4S,6S)-6-(2,2-dimethylpropanoyl)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide
CID 58201998
(5R,6S)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 59331135
methyl (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 13151896
dicopper;tetrakis((2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate)
CID 173274703

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5R,6R)-2,4-dihydroxy-2-oxo-6-[(1S,2S)-1,2,3-trihydroxypropyl]-1,2λ5-oxaphosphinan-5-yl]acetamide?
The IUPAC name of N-[(4R,5R,6R)-2,4-dihydroxy-2-oxo-6-[(1S,2S)-1,2,3-trihydroxypropyl]-1,2λ5-oxaphosphinan-5-yl]acetamide (CID 23420489) is N-[(4R,5R,6R)-2,4-dihydroxy-2-oxo-6-[(1S,2S)-1,2,3-trihydroxypropyl]-1,2λ5-oxaphosphinan-5-yl]acetamide.
What is the SMILES notation for N-[(4R,5R,6R)-2,4-dihydroxy-2-oxo-6-[(1S,2S)-1,2,3-trihydroxypropyl]-1,2λ5-oxaphosphinan-5-yl]acetamide?
The canonical SMILES for N-[(4R,5R,6R)-2,4-dihydroxy-2-oxo-6-[(1S,2S)-1,2,3-trihydroxypropyl]-1,2λ5-oxaphosphinan-5-yl]acetamide is CC(=O)N[C@H]1[C@H]([C@@H](O)[C@@H](O)CO)OP(=O)(O)C[C@@H]1O.
What is the InChIKey of N-[(4R,5R,6R)-2,4-dihydroxy-2-oxo-6-[(1S,2S)-1,2,3-trihydroxypropyl]-1,2λ5-oxaphosphinan-5-yl]acetamide?
The InChIKey is HAVDXBJREGIILI-VRGHQRLXSA-N. The full InChI is InChI=1S/C9H18NO8P/c1-4(12)10-7-6(14)3-19(16,17)18-9(7)8(15)5(13)2-11/h5-9,11,13-15H,2-3H2,1H3,(H,10,12)(H,16,17)/t5-,6-,7+,8-,9+/m0/s1.
What are the key properties of N-[(4R,5R,6R)-2,4-dihydroxy-2-oxo-6-[(1S,2S)-1,2,3-trihydroxypropyl]-1,2λ5-oxaphosphinan-5-yl]acetamide?
N-[(4R,5R,6R)-2,4-dihydroxy-2-oxo-6-[(1S,2S)-1,2,3-trihydroxypropyl]-1,2λ5-oxaphosphinan-5-yl]acetamide has a molecular weight of 299.22 g/mol, XLogP of -2.85, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5R,6R)-2,4-dihydroxy-2-oxo-6-[(1S,2S)-1,2,3-trihydroxypropyl]-1,2λ5-oxaphosphinan-5-yl]acetamide is sourced from PubChem (CID 23420489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).