disodium;[(2R,3S,4R,5R)-6-acetyl-5-[(2-deuterioacetyl)amino]-3,4,6-trihydroxyoxan-2-yl]methyl phosphate

C10H16NNa2O10P — CID 169038087

IUPACdisodium;[(2R,3S,4R,5R)-6-acetyl-5-[(2-deuterioacetyl)amino]-3,4,6-trihydroxyoxan-2-yl]methyl phosphate
SMILES[2H]CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])OC1(O)C(C)=O.[Na+].[Na+]
InChIInChI=1S/C10H18NO10P.2Na/c1-4(12)10(16)9(11-5(2)13)8(15)7(14)6(21-10)3-20-22(17,18)19;;/h6-9,14-16H,3H2,1-2H3,(H,11,13)(H2,17,18,19);;/q;2*+1/p-2/t6-,7-,8+,9-,10?;;/m1../s1/i2D;;
InChIKeyMIYBNABWIFKPGI-LCPRYVJVSA-L
MW388.20 g/mol
LogP-10.26
Rot. Bonds6

About disodium;[(2R,3S,4R,5R)-6-acetyl-5-[(2-deuterioacetyl)amino]-3,4,6-trihydroxyoxan-2-yl]methyl phosphate

disodium;[(2R,3S,4R,5R)-6-acetyl-5-[(2-deuterioacetyl)amino]-3,4,6-trihydroxyoxan-2-yl]methyl phosphate (PubChem CID 169038087) has the molecular formula C10H16NNa2O10P and a molecular weight of 388.20 g/mol. Its IUPAC name is disodium;[(2R,3S,4R,5R)-6-acetyl-5-[(2-deuterioacetyl)amino]-3,4,6-trihydroxyoxan-2-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[(2R,3S,4R,5R)-6-acetyl-5-[(2-deuterioacetyl)amino]-3,4,6-trihydroxyoxan-2-yl]methyl phosphate
PubChem CID169038087
Molecular FormulaC10H16NNa2O10P
Molecular Weight388.20 g/mol
Exact Mass388.04
IUPAC Namedisodium;[(2R,3S,4R,5R)-6-acetyl-5-[(2-deuterioacetyl)amino]-3,4,6-trihydroxyoxan-2-yl]methyl phosphate
SMILES[2H]CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])OC1(O)C(C)=O.[Na+].[Na+]
InChIInChI=1S/C10H18NO10P.2Na/c1-4(12)10(16)9(11-5(2)13)8(15)7(14)6(21-10)3-20-22(17,18)19;;/h6-9,14-16H,3H2,1-2H3,(H,11,13)(H2,17,18,19);;/q;2*+1/p-2/t6-,7-,8+,9-,10?;;/m1../s1/i2D;;
InChIKeyMIYBNABWIFKPGI-LCPRYVJVSA-L
XLogP-10.26
TPSA188.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.20
LogP ≤ 5-10.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-4-[(3R,4R,5S,6R)-3-[(2-deuterioacetyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-oxobutanamide
CID 141228215
[(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate
CID 21125049
[(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate
CID 135053793
barium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate
CID 133126663
[5-[(2-aminoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 3490
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl phosphate
CID 90659314
[(2R,3S,4R)-3,4,5-trihydroxy(413C)oxolan-2-yl]methyl phosphate
CID 24794356
sodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate
CID 163304471
disodium;[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 45052218
disodium;[(2S,3R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 171380674
[(2R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 51351673
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 23421199

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R,3S,4R,5R)-6-acetyl-5-[(2-deuterioacetyl)amino]-3,4,6-trihydroxyoxan-2-yl]methyl phosphate?
The IUPAC name of disodium;[(2R,3S,4R,5R)-6-acetyl-5-[(2-deuterioacetyl)amino]-3,4,6-trihydroxyoxan-2-yl]methyl phosphate (CID 169038087) is disodium;[(2R,3S,4R,5R)-6-acetyl-5-[(2-deuterioacetyl)amino]-3,4,6-trihydroxyoxan-2-yl]methyl phosphate.
What is the SMILES notation for disodium;[(2R,3S,4R,5R)-6-acetyl-5-[(2-deuterioacetyl)amino]-3,4,6-trihydroxyoxan-2-yl]methyl phosphate?
The canonical SMILES for disodium;[(2R,3S,4R,5R)-6-acetyl-5-[(2-deuterioacetyl)amino]-3,4,6-trihydroxyoxan-2-yl]methyl phosphate is [2H]CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])OC1(O)C(C)=O.[Na+].[Na+].
What is the InChIKey of disodium;[(2R,3S,4R,5R)-6-acetyl-5-[(2-deuterioacetyl)amino]-3,4,6-trihydroxyoxan-2-yl]methyl phosphate?
The InChIKey is MIYBNABWIFKPGI-LCPRYVJVSA-L. The full InChI is InChI=1S/C10H18NO10P.2Na/c1-4(12)10(16)9(11-5(2)13)8(15)7(14)6(21-10)3-20-22(17,18)19;;/h6-9,14-16H,3H2,1-2H3,(H,11,13)(H2,17,18,19);;/q;2*+1/p-2/t6-,7-,8+,9-,10?;;/m1../s1/i2D;;.
What are the key properties of disodium;[(2R,3S,4R,5R)-6-acetyl-5-[(2-deuterioacetyl)amino]-3,4,6-trihydroxyoxan-2-yl]methyl phosphate?
disodium;[(2R,3S,4R,5R)-6-acetyl-5-[(2-deuterioacetyl)amino]-3,4,6-trihydroxyoxan-2-yl]methyl phosphate has a molecular weight of 388.20 g/mol, XLogP of -10.26, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R,3S,4R,5R)-6-acetyl-5-[(2-deuterioacetyl)amino]-3,4,6-trihydroxyoxan-2-yl]methyl phosphate is sourced from PubChem (CID 169038087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).