[(1R,3R,4R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl] hydrogen phosphate

C18H20N11O11P — CID 155093976

About [(1R,3R,4R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl] hydrogen phosphate

[(1R,3R,4R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl] hydrogen phosphate (PubChem CID 155093976) has the molecular formula C18H20N11O11P and a molecular weight of 597.40 g/mol. Its IUPAC name is [(1R,3R,4R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,3R,4R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl] hydrogen phosphate
• PubChem CID: 155093976
• Molecular Formula: C18H20N11O11P
• Molecular Weight: 597.40 g/mol
• Exact Mass: 597.11
• IUPAC Name: [(1R,3R,4R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl] hydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3C(O)[C@]3(O)[C@H]2OP(=O)(O)O[C@H]2O[C@@H](n3nnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C18H20N11O11P/c19-10-3-11(22-1-21-10)29(27-26-3)14-5(30)6(31)16(38-14)40-41(35,36)39-9-15(37-8-7(32)18(8,9)34)28-2-23-4-12(28)24-17(20)25-13(4)33/h1-2,5-9,14-16,30-32,34H,(H,35,36)(H2,19,21,22)(H3,20,24,25,33)/t5-,6+,7?,8-,9+,14-,15-,16-,18-/m1/s1
• InChIKey: WEGMQBGCABLSTO-OIGQIBLSSA-N
• XLogP: -4.40
• TPSA: 327.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.40
LogP ≤ 5	-4.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl] hydrogen phosphate?

The IUPAC name of [(1R,3R,4R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl] hydrogen phosphate (CID 155093976) is [(1R,3R,4R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl] hydrogen phosphate.

What is the SMILES notation for [(1R,3R,4R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl] hydrogen phosphate?

The canonical SMILES for [(1R,3R,4R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl] hydrogen phosphate is Nc1nc2c(ncn2[C@@H]2O[C@@H]3C(O)[C@]3(O)[C@H]2OP(=O)(O)O[C@H]2O[C@@H](n3nnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c(=O)[nH]1.

What is the InChIKey of [(1R,3R,4R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl] hydrogen phosphate?

The InChIKey is WEGMQBGCABLSTO-OIGQIBLSSA-N. The full InChI is InChI=1S/C18H20N11O11P/c19-10-3-11(22-1-21-10)29(27-26-3)14-5(30)6(31)16(38-14)40-41(35,36)39-9-15(37-8-7(32)18(8,9)34)28-2-23-4-12(28)24-17(20)25-13(4)33/h1-2,5-9,14-16,30-32,34H,(H,35,36)(H2,19,21,22)(H3,20,24,25,33)/t5-,6+,7?,8-,9+,14-,15-,16-,18-/m1/s1.

What are the key properties of [(1R,3R,4R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl] hydrogen phosphate?

[(1R,3R,4R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl] hydrogen phosphate has a molecular weight of 597.40 g/mol, XLogP of -4.40, 6 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl] hydrogen phosphate is sourced from PubChem (CID 155093976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).