[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-[[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate

C22H27N9O11 — CID 10897258

About [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-[[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate

[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-[[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate (PubChem CID 10897258) has the molecular formula C22H27N9O11 and a molecular weight of 593.51 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-[[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-[[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate
• PubChem CID: 10897258
• Molecular Formula: C22H27N9O11
• Molecular Weight: 593.51 g/mol
• Exact Mass: 593.18
• IUPAC Name: [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-[[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate
• SMILES: NC(=O)c1ncn([C@@H]2O[C@H](COC(=O)CCC(=O)Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
• InChI: InChI=1S/C22H27N9O11/c23-17(39)19-27-7-31(29-19)22-16(38)14(36)9(42-22)4-40-11(34)2-1-10(33)28-18-12-20(25-5-24-18)30(6-26-12)21-15(37)13(35)8(3-32)41-21/h5-9,13-16,21-22,32,35-38H,1-4H2,(H2,23,39)(H,24,25,28,33)/t8-,9-,13-,14-,15+,16-,21-,22-/m1/s1
• InChIKey: FZDITTARNAWDOC-JSYBZLTOSA-N
• XLogP: -4.29
• TPSA: 292.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.51
LogP ≤ 5	-4.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-[[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-[[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate (CID 10897258) is [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-[[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-[[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-[[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate is NC(=O)c1ncn([C@@H]2O[C@H](COC(=O)CCC(=O)Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-[[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate?

The InChIKey is FZDITTARNAWDOC-JSYBZLTOSA-N. The full InChI is InChI=1S/C22H27N9O11/c23-17(39)19-27-7-31(29-19)22-16(38)14(36)9(42-22)4-40-11(34)2-1-10(33)28-18-12-20(25-5-24-18)30(6-26-12)21-15(37)13(35)8(3-32)41-21/h5-9,13-16,21-22,32,35-38H,1-4H2,(H2,23,39)(H,24,25,28,33)/t8-,9-,13-,14-,15+,16-,21-,22-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-[[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate?

[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-[[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate has a molecular weight of 593.51 g/mol, XLogP of -4.29, 10 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-[[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 10897258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).