2-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-pyridin-2-yltriazol-4-yl]methyl]guanidine

C15H22N8O3 — CID 11153770

IUPAC2-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-pyridin-2-yltriazol-4-yl]methyl]guanidine
SMILESNC(N)=NCc1nnn(C[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)c1-c1ccccn1
InChIInChI=1S/C15H22N8O3/c16-15(17)19-5-9-12(8-3-1-2-4-18-8)23(22-21-9)6-10-13(25)14(26)11(7-24)20-10/h1-4,10-11,13-14,20,24-26H,5-7H2,(H4,16,17,19)/t10-,11-,13-,14-/m1/s1
InChIKeySOSIDDWBPCJHAM-HBJVGIJOSA-N
MW362.39 g/mol
LogP-2.83
Rot. Bonds6

About 2-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-pyridin-2-yltriazol-4-yl]methyl]guanidine

2-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-pyridin-2-yltriazol-4-yl]methyl]guanidine (PubChem CID 11153770) has the molecular formula C15H22N8O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-pyridin-2-yltriazol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-pyridin-2-yltriazol-4-yl]methyl]guanidine
PubChem CID11153770
Molecular FormulaC15H22N8O3
Molecular Weight362.39 g/mol
Exact Mass362.18
IUPAC Name2-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-pyridin-2-yltriazol-4-yl]methyl]guanidine
SMILESNC(N)=NCc1nnn(C[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)c1-c1ccccn1
InChIInChI=1S/C15H22N8O3/c16-15(17)19-5-9-12(8-3-1-2-4-18-8)23(22-21-9)6-10-13(25)14(26)11(7-24)20-10/h1-4,10-11,13-14,20,24-26H,5-7H2,(H4,16,17,19)/t10-,11-,13-,14-/m1/s1
InChIKeySOSIDDWBPCJHAM-HBJVGIJOSA-N
XLogP-2.83
TPSA180.72 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.39
LogP ≤ 5-2.83
H-Bond Donors ≤ 56
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 2-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-pyridin-2-yltriazol-4-yl]methyl]guanidine?
The IUPAC name of 2-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-pyridin-2-yltriazol-4-yl]methyl]guanidine (CID 11153770) is 2-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-pyridin-2-yltriazol-4-yl]methyl]guanidine.
What is the SMILES notation for 2-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-pyridin-2-yltriazol-4-yl]methyl]guanidine?
The canonical SMILES for 2-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-pyridin-2-yltriazol-4-yl]methyl]guanidine is NC(N)=NCc1nnn(C[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)c1-c1ccccn1.
What is the InChIKey of 2-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-pyridin-2-yltriazol-4-yl]methyl]guanidine?
The InChIKey is SOSIDDWBPCJHAM-HBJVGIJOSA-N. The full InChI is InChI=1S/C15H22N8O3/c16-15(17)19-5-9-12(8-3-1-2-4-18-8)23(22-21-9)6-10-13(25)14(26)11(7-24)20-10/h1-4,10-11,13-14,20,24-26H,5-7H2,(H4,16,17,19)/t10-,11-,13-,14-/m1/s1.
What are the key properties of 2-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-pyridin-2-yltriazol-4-yl]methyl]guanidine?
2-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-pyridin-2-yltriazol-4-yl]methyl]guanidine has a molecular weight of 362.39 g/mol, XLogP of -2.83, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-pyridin-2-yltriazol-4-yl]methyl]guanidine is sourced from PubChem (CID 11153770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).