[[(2R,3S,5R)-5-[6-amino-8-(1H-imidazol-5-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

About [[(2R,3S,5R)-5-[6-amino-8-(1H-imidazol-5-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-[6-amino-8-(1H-imidazol-5-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 25129423) has the molecular formula C14H21N8O12P3 and a molecular weight of 586.29 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[6-amino-8-(1H-imidazol-5-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name	[[(2R,3S,5R)-5-[6-amino-8-(1H-imidazol-5-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID	25129423
Molecular Formula	C14H21N8O12P3
Molecular Weight	586.29 g/mol
Exact Mass	586.05
IUPAC Name	[[(2R,3S,5R)-5-[6-amino-8-(1H-imidazol-5-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES	Nc1ncnc2c1nc(NCc1cnc[nH]1)n2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChI	InChI=1S/C14H21N8O12P3/c15-12-11-13(20-6-19-12)22(14(21-11)17-3-7-2-16-5-18-7)10-1-8(23)9(32-10)4-31-36(27,28)34-37(29,30)33-35(24,25)26/h2,5-6,8-10,23H,1,3-4H2,(H,16,18)(H,17,21)(H,27,28)(H,29,30)(H2,15,19,20)(H2,24,25,26)/t8-,9+,10+/m0/s1
InChIKey	RJQGODLHBSZZJK-IVZWLZJFSA-N
XLogP	-0.26
TPSA	299.61 Å²
H-Bond Donors	8
H-Bond Acceptors	15
Rotatable Bonds	11
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.29
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-[6-amino-8-(1H-imidazol-5-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-[6-amino-8-(1H-imidazol-5-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 25129423) is [[(2R,3S,5R)-5-[6-amino-8-(1H-imidazol-5-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-5-[6-amino-8-(1H-imidazol-5-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-[6-amino-8-(1H-imidazol-5-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ncnc2c1nc(NCc1cnc[nH]1)n2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.

What is the InChIKey of [[(2R,3S,5R)-5-[6-amino-8-(1H-imidazol-5-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is RJQGODLHBSZZJK-IVZWLZJFSA-N. The full InChI is InChI=1S/C14H21N8O12P3/c15-12-11-13(20-6-19-12)22(14(21-11)17-3-7-2-16-5-18-7)10-1-8(23)9(32-10)4-31-36(27,28)34-37(29,30)33-35(24,25)26/h2,5-6,8-10,23H,1,3-4H2,(H,16,18)(H,17,21)(H,27,28)(H,29,30)(H2,15,19,20)(H2,24,25,26)/t8-,9+,10+/m0/s1.

What are the key properties of [[(2R,3S,5R)-5-[6-amino-8-(1H-imidazol-5-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,5R)-5-[6-amino-8-(1H-imidazol-5-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 586.29 g/mol, XLogP of -0.26, 11 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-[6-amino-8-(1H-imidazol-5-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 25129423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).