sodium [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate

C6H13NNaO8P — CID 90476501

IUPACsodium [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate
SMILESN[C@H]1C(O)O[C@H](COP(=O)([O-])O)[C@@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C6H14NO8P.Na/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13;/h2-6,8-10H,1,7H2,(H2,11,12,13);/q;+1/p-1/t2-,3-,4-,5-,6?;/m1./s1
InChIKeyITFLGSDHWWAGKW-NSEZLWDYSA-M
MW281.13 g/mol
LogP-6.77
Rot. Bonds3

About sodium [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate

sodium [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate (PubChem CID 90476501) has the molecular formula C6H13NNaO8P and a molecular weight of 281.13 g/mol. Its IUPAC name is sodium [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Namesodium [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate
PubChem CID90476501
Molecular FormulaC6H13NNaO8P
Molecular Weight281.13 g/mol
Exact Mass281.03
IUPAC Namesodium [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate
SMILESN[C@H]1C(O)O[C@H](COP(=O)([O-])O)[C@@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C6H14NO8P.Na/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13;/h2-6,8-10H,1,7H2,(H2,11,12,13);/q;+1/p-1/t2-,3-,4-,5-,6?;/m1./s1
InChIKeyITFLGSDHWWAGKW-NSEZLWDYSA-M
XLogP-6.77
TPSA165.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.13
LogP ≤ 5-6.77
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,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-13C5)oxan-2-yl](113C)methyl dihydrogen phosphate;hydrate
CID 71317090
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
CID 42609823
[(2R,3S,4R)-3,4,5-trihydroxy(413C)oxolan-2-yl]methyl phosphate
CID 24794356
disodium;[(2S,3R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 171380674
disodium;[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 45052218
[(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
sodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate
CID 163304471
barium(2+);[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate;hydrate
CID 45047075
[(2R,3S,4S,5R,6R)-4-amino-3,5,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 10912218
[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl sulfate
CID 90659837
sodium (3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate
CID 171320787

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate?
The IUPAC name of sodium [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate (CID 90476501) is sodium [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for sodium [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for sodium [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate is N[C@H]1C(O)O[C@H](COP(=O)([O-])O)[C@@H](O)[C@@H]1O.[Na+].
What is the InChIKey of sodium [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate?
The InChIKey is ITFLGSDHWWAGKW-NSEZLWDYSA-M. The full InChI is InChI=1S/C6H14NO8P.Na/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13;/h2-6,8-10H,1,7H2,(H2,11,12,13);/q;+1/p-1/t2-,3-,4-,5-,6?;/m1./s1.
What are the key properties of sodium [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate?
sodium [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate has a molecular weight of 281.13 g/mol, XLogP of -6.77, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 90476501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).