sodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate

C8H15NNaO9P — CID 163304471

IUPACsodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate
SMILESCC(=O)NC1C(O)OC(COP(=O)([O-])O)C(O)C1O.[Na+]
InChIInChI=1S/C8H16NO9P.Na/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16;/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16);/q;+1/p-1
InChIKeyGFIDKAUZPGVSRH-UHFFFAOYSA-M
MW323.17 g/mol
LogP-6.59
Rot. Bonds4

About sodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate

sodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate (PubChem CID 163304471) has the molecular formula C8H15NNaO9P and a molecular weight of 323.17 g/mol. Its IUPAC name is sodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate.

Molecular Properties

Compound Namesodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate
PubChem CID163304471
Molecular FormulaC8H15NNaO9P
Molecular Weight323.17 g/mol
Exact Mass323.04
IUPAC Namesodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate
SMILESCC(=O)NC1C(O)OC(COP(=O)([O-])O)C(O)C1O.[Na+]
InChIInChI=1S/C8H16NO9P.Na/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16;/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16);/q;+1/p-1
InChIKeyGFIDKAUZPGVSRH-UHFFFAOYSA-M
XLogP-6.59
TPSA168.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 5-6.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 46936841
phosphoric acid;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 135349447
[(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 135070648
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
CID 42609823
[(2S,3R,5R)-3-acetamido-4,5-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90992669
sodium [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate
CID 90476501
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
CID 66729509
(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
CID 24798720

Frequently Asked Questions

What is the IUPAC name of sodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate?
The IUPAC name of sodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate (CID 163304471) is sodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate.
What is the SMILES notation for sodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate?
The canonical SMILES for sodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate is CC(=O)NC1C(O)OC(COP(=O)([O-])O)C(O)C1O.[Na+].
What is the InChIKey of sodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate?
The InChIKey is GFIDKAUZPGVSRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16NO9P.Na/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16;/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16);/q;+1/p-1.
What are the key properties of sodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate?
sodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate has a molecular weight of 323.17 g/mol, XLogP of -6.59, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate is sourced from PubChem (CID 163304471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).