[(2R,3S,4R,5R)-2-[[[(1S,3R,4R,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

C21H24N9O14P2+ — CID 155083303

About [(2R,3S,4R,5R)-2-[[[(1S,3R,4R,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,4R,5R)-2-[[[(1S,3R,4R,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 155083303) has the molecular formula C21H24N9O14P2+ and a molecular weight of 688.42 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-[[[(1S,3R,4R,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-2-[[[(1S,3R,4R,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 155083303
• Molecular Formula: C21H24N9O14P2+
• Molecular Weight: 688.42 g/mol
• Exact Mass: 688.09
• IUPAC Name: [(2R,3S,4R,5R)-2-[[[(1S,3R,4R,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@]3(CO)CO[C@H]3[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O[P+](=O)O)c(=O)[nH]1
• InChI: InChI=1S/C21H23N9O14P2/c22-20-27-15-9(17(34)28-20)26-6-30(15)19-12(13-21(2-31,42-19)3-39-13)44-46(37,38)40-1-7-11(43-45(35)36)10(32)18(41-7)29-5-25-8-14(29)23-4-24-16(8)33/h4-7,10-13,18-19,31-32H,1-3H2,(H5-,22,23,24,27,28,33,34,35,36,37,38)/p+1/t7-,10-,11-,12-,13+,18-,19-,21+/m1/s1
• InChIKey: YUCSXPMHHRHRGY-SMYGXJRZSA-O
• XLogP: -2.71
• TPSA: 323.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.42
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-[[[(1S,3R,4R,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3S,4R,5R)-2-[[[(1S,3R,4R,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 155083303) is [(2R,3S,4R,5R)-2-[[[(1S,3R,4R,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,4R,5R)-2-[[[(1S,3R,4R,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3S,4R,5R)-2-[[[(1S,3R,4R,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is Nc1nc2c(ncn2[C@@H]2O[C@@]3(CO)CO[C@H]3[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O[P+](=O)O)c(=O)[nH]1.

What is the InChIKey of [(2R,3S,4R,5R)-2-[[[(1S,3R,4R,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is YUCSXPMHHRHRGY-SMYGXJRZSA-O. The full InChI is InChI=1S/C21H23N9O14P2/c22-20-27-15-9(17(34)28-20)26-6-30(15)19-12(13-21(2-31,42-19)3-39-13)44-46(37,38)40-1-7-11(43-45(35)36)10(32)18(41-7)29-5-25-8-14(29)23-4-24-16(8)33/h4-7,10-13,18-19,31-32H,1-3H2,(H5-,22,23,24,27,28,33,34,35,36,37,38)/p+1/t7-,10-,11-,12-,13+,18-,19-,21+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-2-[[[(1S,3R,4R,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3S,4R,5R)-2-[[[(1S,3R,4R,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 688.42 g/mol, XLogP of -2.71, 10 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-2-[[[(1S,3R,4R,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 155083303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).