N'-[[(2R,3S,4S,5R)-5-(carbamimidamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]ethanimidamide

C9H19N5O3 — CID 176539282

IUPACN'-[[(2R,3S,4S,5R)-5-(carbamimidamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]ethanimidamide
SMILES[H]/N=C(\N)NC[C@H]1O[C@H](C/N=C(\C)N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H19N5O3/c1-4(10)13-2-5-7(15)8(16)6(17-5)3-14-9(11)12/h5-8,15-16H,2-3H2,1H3,(H2,10,13)(H4,11,12,14)/t5-,6-,7-,8-/m1/s1
InChIKeyNANZHEGARZNLOR-WCTZXXKLSA-N
MW245.28 g/mol
LogP-2.66
Rot. Bonds4

About N'-[[(2R,3S,4S,5R)-5-(carbamimidamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]ethanimidamide

N'-[[(2R,3S,4S,5R)-5-(carbamimidamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]ethanimidamide (PubChem CID 176539282) has the molecular formula C9H19N5O3 and a molecular weight of 245.28 g/mol. Its IUPAC name is N'-[[(2R,3S,4S,5R)-5-(carbamimidamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]ethanimidamide.

Molecular Properties

Compound NameN'-[[(2R,3S,4S,5R)-5-(carbamimidamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]ethanimidamide
PubChem CID176539282
Molecular FormulaC9H19N5O3
Molecular Weight245.28 g/mol
Exact Mass245.15
IUPAC NameN'-[[(2R,3S,4S,5R)-5-(carbamimidamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]ethanimidamide
SMILES[H]/N=C(\N)NC[C@H]1O[C@H](C/N=C(\C)N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H19N5O3/c1-4(10)13-2-5-7(15)8(16)6(17-5)3-14-9(11)12/h5-8,15-16H,2-3H2,1H3,(H2,10,13)(H4,11,12,14)/t5-,6-,7-,8-/m1/s1
InChIKeyNANZHEGARZNLOR-WCTZXXKLSA-N
XLogP-2.66
TPSA149.97 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.28
LogP ≤ 5-2.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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 N'-[[(2R,3S,4S,5R)-5-(carbamimidamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]ethanimidamide?
The IUPAC name of N'-[[(2R,3S,4S,5R)-5-(carbamimidamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]ethanimidamide (CID 176539282) is N'-[[(2R,3S,4S,5R)-5-(carbamimidamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]ethanimidamide.
What is the SMILES notation for N'-[[(2R,3S,4S,5R)-5-(carbamimidamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]ethanimidamide?
The canonical SMILES for N'-[[(2R,3S,4S,5R)-5-(carbamimidamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]ethanimidamide is [H]/N=C(\N)NC[C@H]1O[C@H](C/N=C(\C)N)[C@@H](O)[C@@H]1O.
What is the InChIKey of N'-[[(2R,3S,4S,5R)-5-(carbamimidamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]ethanimidamide?
The InChIKey is NANZHEGARZNLOR-WCTZXXKLSA-N. The full InChI is InChI=1S/C9H19N5O3/c1-4(10)13-2-5-7(15)8(16)6(17-5)3-14-9(11)12/h5-8,15-16H,2-3H2,1H3,(H2,10,13)(H4,11,12,14)/t5-,6-,7-,8-/m1/s1.
What are the key properties of N'-[[(2R,3S,4S,5R)-5-(carbamimidamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]ethanimidamide?
N'-[[(2R,3S,4S,5R)-5-(carbamimidamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]ethanimidamide has a molecular weight of 245.28 g/mol, XLogP of -2.66, 4 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2R,3S,4S,5R)-5-(carbamimidamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]ethanimidamide is sourced from PubChem (CID 176539282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).