(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxy-1,3,5-triazin-2-yl)amino]oxane-3,4-diol

C11H15N5O5 — CID 167408669

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxy-1,3,5-triazin-2-yl)amino]oxane-3,4-diol
SMILES[C-]#[N+]c1nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)nc(OC)n1
InChIInChI=1S/C11H15N5O5/c1-12-9-14-10(16-11(15-9)20-2)13-5-4-21-6(3-17)8(19)7(5)18/h5-8,17-19H,3-4H2,2H3,(H,13,14,15,16)/t5-,6+,7+,8-/m0/s1
InChIKeyFOPHRXSNANNPDW-OSMVPFSASA-N
MW297.27 g/mol
LogP-1.68
Rot. Bonds4

About (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxy-1,3,5-triazin-2-yl)amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxy-1,3,5-triazin-2-yl)amino]oxane-3,4-diol (PubChem CID 167408669) has the molecular formula C11H15N5O5 and a molecular weight of 297.27 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxy-1,3,5-triazin-2-yl)amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxy-1,3,5-triazin-2-yl)amino]oxane-3,4-diol
PubChem CID167408669
Molecular FormulaC11H15N5O5
Molecular Weight297.27 g/mol
Exact Mass297.11
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxy-1,3,5-triazin-2-yl)amino]oxane-3,4-diol
SMILES[C-]#[N+]c1nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)nc(OC)n1
InChIInChI=1S/C11H15N5O5/c1-12-9-14-10(16-11(15-9)20-2)13-5-4-21-6(3-17)8(19)7(5)18/h5-8,17-19H,3-4H2,2H3,(H,13,14,15,16)/t5-,6+,7+,8-/m0/s1
InChIKeyFOPHRXSNANNPDW-OSMVPFSASA-N
XLogP-1.68
TPSA134.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-1.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxy-1,3,5-triazin-2-yl)amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxy-1,3,5-triazin-2-yl)amino]oxane-3,4-diol (CID 167408669) is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxy-1,3,5-triazin-2-yl)amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxy-1,3,5-triazin-2-yl)amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxy-1,3,5-triazin-2-yl)amino]oxane-3,4-diol is [C-]#[N+]c1nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)nc(OC)n1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxy-1,3,5-triazin-2-yl)amino]oxane-3,4-diol?
The InChIKey is FOPHRXSNANNPDW-OSMVPFSASA-N. The full InChI is InChI=1S/C11H15N5O5/c1-12-9-14-10(16-11(15-9)20-2)13-5-4-21-6(3-17)8(19)7(5)18/h5-8,17-19H,3-4H2,2H3,(H,13,14,15,16)/t5-,6+,7+,8-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxy-1,3,5-triazin-2-yl)amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxy-1,3,5-triazin-2-yl)amino]oxane-3,4-diol has a molecular weight of 297.27 g/mol, XLogP of -1.68, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxy-1,3,5-triazin-2-yl)amino]oxane-3,4-diol is sourced from PubChem (CID 167408669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).