2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoic acid

C25H29N6O8PS — CID 90083279

About 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoic acid

2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoic acid (PubChem CID 90083279) has the molecular formula C25H29N6O8PS and a molecular weight of 604.58 g/mol. Its IUPAC name is 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoic acid
• PubChem CID: 90083279
• Molecular Formula: C25H29N6O8PS
• Molecular Weight: 604.58 g/mol
• Exact Mass: 604.15
• IUPAC Name: 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoic acid
• SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=S)(NC(C)C(=O)O)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C25H29N6O8PS/c1-13(22(33)34)30-40(41,39-16-10-6-8-14-7-4-5-9-15(14)16)37-11-17-19(32)25(2,35)23(38-17)31-12-27-18-20(31)28-24(26)29-21(18)36-3/h4-10,12-13,17,19,23,32,35H,11H2,1-3H3,(H,30,41)(H,33,34)(H2,26,28,29)/t13?,17-,19-,23-,25-,40?/m1/s1
• InChIKey: TZNFBFLNGOCRTF-JHKUTFGDSA-N
• XLogP: 1.96
• TPSA: 196.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.58
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	5
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 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoic acid?

The IUPAC name of 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoic acid (CID 90083279) is 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoic acid.

What is the SMILES notation for 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoic acid?

The canonical SMILES for 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoic acid is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=S)(NC(C)C(=O)O)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoic acid?

The InChIKey is TZNFBFLNGOCRTF-JHKUTFGDSA-N. The full InChI is InChI=1S/C25H29N6O8PS/c1-13(22(33)34)30-40(41,39-16-10-6-8-14-7-4-5-9-15(14)16)37-11-17-19(32)25(2,35)23(38-17)31-12-27-18-20(31)28-24(26)29-21(18)36-3/h4-10,12-13,17,19,23,32,35H,11H2,1-3H3,(H,30,41)(H,33,34)(H2,26,28,29)/t13?,17-,19-,23-,25-,40?/m1/s1.

What are the key properties of 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoic acid?

2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoic acid has a molecular weight of 604.58 g/mol, XLogP of 1.96, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoic acid is sourced from PubChem (CID 90083279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).