[4-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamoyloxymethyl]phenyl] acetate

C18H21N5O8 — CID 72655669

IUPAC[4-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamoyloxymethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COC(=O)N=C(N)c2ncn(C3OC(CO)C(O)C3O)n2)cc1
InChIInChI=1S/C18H21N5O8/c1-9(25)30-11-4-2-10(3-5-11)7-29-18(28)21-15(19)16-20-8-23(22-16)17-14(27)13(26)12(6-24)31-17/h2-5,8,12-14,17,24,26-27H,6-7H2,1H3,(H2,19,21,28)
InChIKeyWXSOGITUVIRMNV-UHFFFAOYSA-N
MW435.39 g/mol
LogP-1.14
Rot. Bonds6

About [4-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamoyloxymethyl]phenyl] acetate

[4-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamoyloxymethyl]phenyl] acetate (PubChem CID 72655669) has the molecular formula C18H21N5O8 and a molecular weight of 435.39 g/mol. Its IUPAC name is [4-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamoyloxymethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamoyloxymethyl]phenyl] acetate
PubChem CID72655669
Molecular FormulaC18H21N5O8
Molecular Weight435.39 g/mol
Exact Mass435.14
IUPAC Name[4-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamoyloxymethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COC(=O)N=C(N)c2ncn(C3OC(CO)C(O)C3O)n2)cc1
InChIInChI=1S/C18H21N5O8/c1-9(25)30-11-4-2-10(3-5-11)7-29-18(28)21-15(19)16-20-8-23(22-16)17-14(27)13(26)12(6-24)31-17/h2-5,8,12-14,17,24,26-27H,6-7H2,1H3,(H2,19,21,28)
InChIKeyWXSOGITUVIRMNV-UHFFFAOYSA-N
XLogP-1.14
TPSA191.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.39
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate
CID 23524230
phenyl (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate
CID 23524240
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70989848
copper;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 174517530
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methane
CID 161460881
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-(2-methoxyethyl)-1,2,4-triazole-3-carboximidamide
CID 58143695
methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 172676671
N'-butyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 46875944
5-amino-2-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]amino]-5-oxopentanoic acid
CID 21148954
2-[1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]acetamide
CID 139901304
benzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate
CID 59034330
benzyl [(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate
CID 59892669

Frequently Asked Questions

What is the IUPAC name of [4-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamoyloxymethyl]phenyl] acetate?
The IUPAC name of [4-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamoyloxymethyl]phenyl] acetate (CID 72655669) is [4-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamoyloxymethyl]phenyl] acetate.
What is the SMILES notation for [4-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamoyloxymethyl]phenyl] acetate?
The canonical SMILES for [4-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamoyloxymethyl]phenyl] acetate is CC(=O)Oc1ccc(COC(=O)N=C(N)c2ncn(C3OC(CO)C(O)C3O)n2)cc1.
What is the InChIKey of [4-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamoyloxymethyl]phenyl] acetate?
The InChIKey is WXSOGITUVIRMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O8/c1-9(25)30-11-4-2-10(3-5-11)7-29-18(28)21-15(19)16-20-8-23(22-16)17-14(27)13(26)12(6-24)31-17/h2-5,8,12-14,17,24,26-27H,6-7H2,1H3,(H2,19,21,28).
What are the key properties of [4-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamoyloxymethyl]phenyl] acetate?
[4-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamoyloxymethyl]phenyl] acetate has a molecular weight of 435.39 g/mol, XLogP of -1.14, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamoyloxymethyl]phenyl] acetate is sourced from PubChem (CID 72655669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).