[(2R,3S,5R)-5-(2-amino-6-ethoxy-8-tritiopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

C12H19N5O10P2 — CID 11812507

About [(2R,3S,5R)-5-(2-amino-6-ethoxy-8-tritiopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3S,5R)-5-(2-amino-6-ethoxy-8-tritiopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 11812507) has the molecular formula C12H19N5O10P2 and a molecular weight of 457.27 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2-amino-6-ethoxy-8-tritiopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(2-amino-6-ethoxy-8-tritiopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 11812507
• Molecular Formula: C12H19N5O10P2
• Molecular Weight: 457.27 g/mol
• Exact Mass: 457.07
• IUPAC Name: [(2R,3S,5R)-5-(2-amino-6-ethoxy-8-tritiopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• SMILES: [3H]c1nc2c(OCC)nc(N)nc2n1[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
• InChI: InChI=1S/C12H19N5O10P2/c1-2-24-11-9-10(15-12(13)16-11)17(5-14-9)8-3-6(27-29(21,22)23)7(26-8)4-25-28(18,19)20/h5-8H,2-4H2,1H3,(H2,13,15,16)(H2,18,19,20)(H2,21,22,23)/t6-,7+,8+/m0/s1/i5T
• InChIKey: VESMCNPXPGOYCS-JFWDIUKGSA-N
• XLogP: -0.32
• TPSA: 221.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.27
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2-amino-6-ethoxy-8-tritiopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(2-amino-6-ethoxy-8-tritiopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 11812507) is [(2R,3S,5R)-5-(2-amino-6-ethoxy-8-tritiopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(2-amino-6-ethoxy-8-tritiopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(2-amino-6-ethoxy-8-tritiopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is [3H]c1nc2c(OCC)nc(N)nc2n1[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1.

What is the InChIKey of [(2R,3S,5R)-5-(2-amino-6-ethoxy-8-tritiopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The InChIKey is VESMCNPXPGOYCS-JFWDIUKGSA-N. The full InChI is InChI=1S/C12H19N5O10P2/c1-2-24-11-9-10(15-12(13)16-11)17(5-14-9)8-3-6(27-29(21,22)23)7(26-8)4-25-28(18,19)20/h5-8H,2-4H2,1H3,(H2,13,15,16)(H2,18,19,20)(H2,21,22,23)/t6-,7+,8+/m0/s1/i5T.

What are the key properties of [(2R,3S,5R)-5-(2-amino-6-ethoxy-8-tritiopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

[(2R,3S,5R)-5-(2-amino-6-ethoxy-8-tritiopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 457.27 g/mol, XLogP of -0.32, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(2-amino-6-ethoxy-8-tritiopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 11812507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).