ethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate

C14H18N6O9 — CID 163726228

IUPACethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate
SMILESCCOC(=O)c1nn(C(N)=O)c2c(=O)n(C3OC(CO)C(O)C(O)C3O)nnc12
InChIInChI=1S/C14H18N6O9/c1-2-28-13(26)6-5-7(19(17-6)14(15)27)11(25)20(18-16-5)12-10(24)9(23)8(22)4(3-21)29-12/h4,8-10,12,21-24H,2-3H2,1H3,(H2,15,27)
InChIKeyKVUVHDFVRBQPCN-UHFFFAOYSA-N
MW414.33 g/mol
LogP-3.94
Rot. Bonds4

About ethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate

ethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate (PubChem CID 163726228) has the molecular formula C14H18N6O9 and a molecular weight of 414.33 g/mol. Its IUPAC name is ethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate
PubChem CID163726228
Molecular FormulaC14H18N6O9
Molecular Weight414.33 g/mol
Exact Mass414.11
IUPAC Nameethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate
SMILESCCOC(=O)c1nn(C(N)=O)c2c(=O)n(C3OC(CO)C(O)C(O)C3O)nnc12
InChIInChI=1S/C14H18N6O9/c1-2-28-13(26)6-5-7(19(17-6)14(15)27)11(25)20(18-16-5)12-10(24)9(23)8(22)4(3-21)29-12/h4,8-10,12,21-24H,2-3H2,1H3,(H2,15,27)
InChIKeyKVUVHDFVRBQPCN-UHFFFAOYSA-N
XLogP-3.94
TPSA225.14 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.33
LogP ≤ 5-3.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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Related Compounds

7-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazine-5-carbothioamide
CID 162466656
6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one
CID 159557181
2-[[5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]acetic acid
CID 157239836
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxamide;methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxylate
CID 159157462
6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione
CID 11810023
2-[7-ethyl-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]acetamide
CID 162025599
(2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54041813
(2R,3R)-2-(4-aminotriazolo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 21157911
ethyl 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidine-5-carboxylate
CID 161434445
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-3,4-dicarboxamide
CID 46875991
5-(4-methylpiperazine-1-carbonyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylic acid
CID 11112170
dimethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrazole-3,5-dicarboxylate
CID 54725842

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate (CID 163726228) is ethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate is CCOC(=O)c1nn(C(N)=O)c2c(=O)n(C3OC(CO)C(O)C(O)C3O)nnc12.
What is the InChIKey of ethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate?
The InChIKey is KVUVHDFVRBQPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O9/c1-2-28-13(26)6-5-7(19(17-6)14(15)27)11(25)20(18-16-5)12-10(24)9(23)8(22)4(3-21)29-12/h4,8-10,12,21-24H,2-3H2,1H3,(H2,15,27).
What are the key properties of ethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate?
ethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate has a molecular weight of 414.33 g/mol, XLogP of -3.94, 4 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate is sourced from PubChem (CID 163726228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).