4-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxyethyl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide

C13H19N7O3 — CID 174346978

IUPAC4-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxyethyl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide
SMILES[H]/N=C(\N)c1cc([C@@H]2N[C@H](CCO)[C@@H](O)[C@H]2O)n2ncnc(N)c12
InChIInChI=1S/C13H19N7O3/c14-12(15)5-3-7(20-9(5)13(16)17-4-18-20)8-11(23)10(22)6(19-8)1-2-21/h3-4,6,8,10-11,19,21-23H,1-2H2,(H3,14,15)(H2,16,17,18)/t6-,8+,10-,11+/m1/s1
InChIKeyDQNXGUVKADXHCP-RXDXJJGDSA-N
MW321.34 g/mol
LogP-2.29
Rot. Bonds4

About 4-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxyethyl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide

4-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxyethyl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide (PubChem CID 174346978) has the molecular formula C13H19N7O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 4-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxyethyl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide.

Molecular Properties

Compound Name4-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxyethyl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide
PubChem CID174346978
Molecular FormulaC13H19N7O3
Molecular Weight321.34 g/mol
Exact Mass321.15
IUPAC Name4-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxyethyl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide
SMILES[H]/N=C(\N)c1cc([C@@H]2N[C@H](CCO)[C@@H](O)[C@H]2O)n2ncnc(N)c12
InChIInChI=1S/C13H19N7O3/c14-12(15)5-3-7(20-9(5)13(16)17-4-18-20)8-11(23)10(22)6(19-8)1-2-21/h3-4,6,8,10-11,19,21-23H,1-2H2,(H3,14,15)(H2,16,17,18)/t6-,8+,10-,11+/m1/s1
InChIKeyDQNXGUVKADXHCP-RXDXJJGDSA-N
XLogP-2.29
TPSA178.80 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.34
LogP ≤ 5-2.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxyethyl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide?
The IUPAC name of 4-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxyethyl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide (CID 174346978) is 4-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxyethyl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide.
What is the SMILES notation for 4-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxyethyl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide?
The canonical SMILES for 4-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxyethyl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide is [H]/N=C(\N)c1cc([C@@H]2N[C@H](CCO)[C@@H](O)[C@H]2O)n2ncnc(N)c12.
What is the InChIKey of 4-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxyethyl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide?
The InChIKey is DQNXGUVKADXHCP-RXDXJJGDSA-N. The full InChI is InChI=1S/C13H19N7O3/c14-12(15)5-3-7(20-9(5)13(16)17-4-18-20)8-11(23)10(22)6(19-8)1-2-21/h3-4,6,8,10-11,19,21-23H,1-2H2,(H3,14,15)(H2,16,17,18)/t6-,8+,10-,11+/m1/s1.
What are the key properties of 4-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxyethyl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide?
4-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxyethyl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide has a molecular weight of 321.34 g/mol, XLogP of -2.29, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxyethyl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide is sourced from PubChem (CID 174346978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).