(2R,3R,4S,5S)-6-[(4-diethoxyphosphoryl-1,3-oxazol-5-yl)-methylamino]hexane-1,2,3,4,5-pentol

C14H27N2O9P — CID 124711285

IUPAC(2R,3R,4S,5S)-6-[(4-diethoxyphosphoryl-1,3-oxazol-5-yl)-methylamino]hexane-1,2,3,4,5-pentol
SMILESCCOP(=O)(OCC)c1ncoc1N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H27N2O9P/c1-4-24-26(22,25-5-2)13-14(23-8-15-13)16(3)6-9(18)11(20)12(21)10(19)7-17/h8-12,17-21H,4-7H2,1-3H3/t9-,10+,11-,12+/m0/s1
InChIKeyIDGDOXODKGEKBE-WHOHXGKFSA-N
MW398.35 g/mol
LogP-1.56
Rot. Bonds12

About (2R,3R,4S,5S)-6-[(4-diethoxyphosphoryl-1,3-oxazol-5-yl)-methylamino]hexane-1,2,3,4,5-pentol

(2R,3R,4S,5S)-6-[(4-diethoxyphosphoryl-1,3-oxazol-5-yl)-methylamino]hexane-1,2,3,4,5-pentol (PubChem CID 124711285) has the molecular formula C14H27N2O9P and a molecular weight of 398.35 g/mol. Its IUPAC name is (2R,3R,4S,5S)-6-[(4-diethoxyphosphoryl-1,3-oxazol-5-yl)-methylamino]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-6-[(4-diethoxyphosphoryl-1,3-oxazol-5-yl)-methylamino]hexane-1,2,3,4,5-pentol
PubChem CID124711285
Molecular FormulaC14H27N2O9P
Molecular Weight398.35 g/mol
Exact Mass398.15
IUPAC Name(2R,3R,4S,5S)-6-[(4-diethoxyphosphoryl-1,3-oxazol-5-yl)-methylamino]hexane-1,2,3,4,5-pentol
SMILESCCOP(=O)(OCC)c1ncoc1N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H27N2O9P/c1-4-24-26(22,25-5-2)13-14(23-8-15-13)16(3)6-9(18)11(20)12(21)10(19)7-17/h8-12,17-21H,4-7H2,1-3H3/t9-,10+,11-,12+/m0/s1
InChIKeyIDGDOXODKGEKBE-WHOHXGKFSA-N
XLogP-1.56
TPSA165.95 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.35
LogP ≤ 5-1.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-6-[(4-diethoxyphosphoryl-1,3-oxazol-5-yl)-methylamino]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4S,5S)-6-[(4-diethoxyphosphoryl-1,3-oxazol-5-yl)-methylamino]hexane-1,2,3,4,5-pentol (CID 124711285) is (2R,3R,4S,5S)-6-[(4-diethoxyphosphoryl-1,3-oxazol-5-yl)-methylamino]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4S,5S)-6-[(4-diethoxyphosphoryl-1,3-oxazol-5-yl)-methylamino]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4S,5S)-6-[(4-diethoxyphosphoryl-1,3-oxazol-5-yl)-methylamino]hexane-1,2,3,4,5-pentol is CCOP(=O)(OCC)c1ncoc1N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S,5S)-6-[(4-diethoxyphosphoryl-1,3-oxazol-5-yl)-methylamino]hexane-1,2,3,4,5-pentol?
The InChIKey is IDGDOXODKGEKBE-WHOHXGKFSA-N. The full InChI is InChI=1S/C14H27N2O9P/c1-4-24-26(22,25-5-2)13-14(23-8-15-13)16(3)6-9(18)11(20)12(21)10(19)7-17/h8-12,17-21H,4-7H2,1-3H3/t9-,10+,11-,12+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-6-[(4-diethoxyphosphoryl-1,3-oxazol-5-yl)-methylamino]hexane-1,2,3,4,5-pentol?
(2R,3R,4S,5S)-6-[(4-diethoxyphosphoryl-1,3-oxazol-5-yl)-methylamino]hexane-1,2,3,4,5-pentol has a molecular weight of 398.35 g/mol, XLogP of -1.56, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-6-[(4-diethoxyphosphoryl-1,3-oxazol-5-yl)-methylamino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 124711285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).