(2R,3S,4R,5S)-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol

C12H13N5O4 — CID 176521789

IUPAC(2R,3S,4R,5S)-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol
SMILES[H]/N=c1\nc[nH]n2c([C@@H]3O[C@@](CO)([N+]#[C-])[C@@H](O)[C@H]3O)cc([2H])c12
InChIInChI=1S/C12H13N5O4/c1-14-12(4-18)10(20)8(19)9(21-12)6-2-3-7-11(13)15-5-16-17(6)7/h2-3,5,8-10,18-20H,4H2,(H2,13,15,16)/t8-,9-,10-,12+/m0/s1/i3D
InChIKeyUUHTUEGHFJWBLZ-PEINGPFUSA-N
MW292.27 g/mol
LogP-1.46
Rot. Bonds2

About (2R,3S,4R,5S)-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol

(2R,3S,4R,5S)-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol (PubChem CID 176521789) has the molecular formula C12H13N5O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is (2R,3S,4R,5S)-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol
PubChem CID176521789
Molecular FormulaC12H13N5O4
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name(2R,3S,4R,5S)-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol
SMILES[H]/N=c1\nc[nH]n2c([C@@H]3O[C@@](CO)([N+]#[C-])[C@@H](O)[C@H]3O)cc([2H])c12
InChIInChI=1S/C12H13N5O4/c1-14-12(4-18)10(20)8(19)9(21-12)6-2-3-7-11(13)15-5-16-17(6)7/h2-3,5,8-10,18-20H,4H2,(H2,13,15,16)/t8-,9-,10-,12+/m0/s1/i3D
InChIKeyUUHTUEGHFJWBLZ-PEINGPFUSA-N
XLogP-1.46
TPSA131.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 5-1.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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,3S,4R,5S)-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol (CID 176521789) is (2R,3S,4R,5S)-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S)-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol is [H]/N=c1\nc[nH]n2c([C@@H]3O[C@@](CO)([N+]#[C-])[C@@H](O)[C@H]3O)cc([2H])c12.
What is the InChIKey of (2R,3S,4R,5S)-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol?
The InChIKey is UUHTUEGHFJWBLZ-PEINGPFUSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-14-12(4-18)10(20)8(19)9(21-12)6-2-3-7-11(13)15-5-16-17(6)7/h2-3,5,8-10,18-20H,4H2,(H2,13,15,16)/t8-,9-,10-,12+/m0/s1/i3D.
What are the key properties of (2R,3S,4R,5S)-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol?
(2R,3S,4R,5S)-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol has a molecular weight of 292.27 g/mol, XLogP of -1.46, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol is sourced from PubChem (CID 176521789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).