[(2S,4S,5S)-6-[(1R)-2-(2-aminoethoxy)-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate

C9H20NO10P — CID 155630587

IUPAC[(2S,4S,5S)-6-[(1R)-2-(2-aminoethoxy)-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate
SMILESNCCOC[C@@H](O)C1O[C@@H](OP(=O)(O)O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H20NO10P/c10-1-2-18-3-4(11)8-6(13)5(12)7(14)9(19-8)20-21(15,16)17/h4-9,11-14H,1-3,10H2,(H2,15,16,17)/t4-,5+,6+,7?,8?,9+/m1/s1
InChIKeyCYCFNGMCPPEHRQ-NKLIKSPUSA-N
MW333.23 g/mol
LogP-3.76
Rot. Bonds7

About [(2S,4S,5S)-6-[(1R)-2-(2-aminoethoxy)-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate

[(2S,4S,5S)-6-[(1R)-2-(2-aminoethoxy)-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate (PubChem CID 155630587) has the molecular formula C9H20NO10P and a molecular weight of 333.23 g/mol. Its IUPAC name is [(2S,4S,5S)-6-[(1R)-2-(2-aminoethoxy)-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,4S,5S)-6-[(1R)-2-(2-aminoethoxy)-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate
PubChem CID155630587
Molecular FormulaC9H20NO10P
Molecular Weight333.23 g/mol
Exact Mass333.08
IUPAC Name[(2S,4S,5S)-6-[(1R)-2-(2-aminoethoxy)-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate
SMILESNCCOC[C@@H](O)C1O[C@@H](OP(=O)(O)O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H20NO10P/c10-1-2-18-3-4(11)8-6(13)5(12)7(14)9(19-8)20-21(15,16)17/h4-9,11-14H,1-3,10H2,(H2,15,16,17)/t4-,5+,6+,7?,8?,9+/m1/s1
InChIKeyCYCFNGMCPPEHRQ-NKLIKSPUSA-N
XLogP-3.76
TPSA192.16 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.23
LogP ≤ 5-3.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-6-[(1R)-2-(2-aminoethoxy)-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate?
The IUPAC name of [(2S,4S,5S)-6-[(1R)-2-(2-aminoethoxy)-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate (CID 155630587) is [(2S,4S,5S)-6-[(1R)-2-(2-aminoethoxy)-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(2S,4S,5S)-6-[(1R)-2-(2-aminoethoxy)-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(2S,4S,5S)-6-[(1R)-2-(2-aminoethoxy)-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate is NCCOC[C@@H](O)C1O[C@@H](OP(=O)(O)O)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,4S,5S)-6-[(1R)-2-(2-aminoethoxy)-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate?
The InChIKey is CYCFNGMCPPEHRQ-NKLIKSPUSA-N. The full InChI is InChI=1S/C9H20NO10P/c10-1-2-18-3-4(11)8-6(13)5(12)7(14)9(19-8)20-21(15,16)17/h4-9,11-14H,1-3,10H2,(H2,15,16,17)/t4-,5+,6+,7?,8?,9+/m1/s1.
What are the key properties of [(2S,4S,5S)-6-[(1R)-2-(2-aminoethoxy)-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate?
[(2S,4S,5S)-6-[(1R)-2-(2-aminoethoxy)-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate has a molecular weight of 333.23 g/mol, XLogP of -3.76, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-6-[(1R)-2-(2-aminoethoxy)-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 155630587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).