[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate

C12H20N6O10P2 — CID 139293637

About [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 139293637) has the molecular formula C12H20N6O10P2 and a molecular weight of 470.27 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 139293637
• Molecular Formula: C12H20N6O10P2
• Molecular Weight: 470.27 g/mol
• Exact Mass: 470.07
• IUPAC Name: [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C12H20N6O10P2/c1-12(20)7(19)5(3-26-30(24,25)28-29(21,22)23)27-10(12)18-4-15-6-8(14-2)16-11(13)17-9(6)18/h4-5,7,10,19-20H,3H2,1-2H3,(H,24,25)(H2,21,22,23)(H3,13,14,16,17)/t5-,7-,10-,12-/m1/s1
• InChIKey: LGZILNSCRIFHDU-GSWPYSDESA-N
• XLogP: -1.31
• TPSA: 244.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	470.27
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate (CID 139293637) is [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate is CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is LGZILNSCRIFHDU-GSWPYSDESA-N. The full InChI is InChI=1S/C12H20N6O10P2/c1-12(20)7(19)5(3-26-30(24,25)28-29(21,22)23)27-10(12)18-4-15-6-8(14-2)16-11(13)17-9(6)18/h4-5,7,10,19-20H,3H2,1-2H3,(H,24,25)(H2,21,22,23)(H3,13,14,16,17)/t5-,7-,10-,12-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 470.27 g/mol, XLogP of -1.31, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 139293637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).