4-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methyl-8-(trifluoromethyl)-1H-isochromen-3-one

C29H30ClF3N7O8P — CID 143327407

About 4-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methyl-8-(trifluoromethyl)-1H-isochromen-3-one

4-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methyl-8-(trifluoromethyl)-1H-isochromen-3-one (PubChem CID 143327407) has the molecular formula C29H30ClF3N7O8P and a molecular weight of 728.02 g/mol. Its IUPAC name is 4-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methyl-8-(trifluoromethyl)-1H-isochromen-3-one.

Molecular Properties

• Compound Name: 4-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methyl-8-(trifluoromethyl)-1H-isochromen-3-one
• PubChem CID: 143327407
• Molecular Formula: C29H30ClF3N7O8P
• Molecular Weight: 728.02 g/mol
• Exact Mass: 727.15
• IUPAC Name: 4-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methyl-8-(trifluoromethyl)-1H-isochromen-3-one
• SMILES: CN(N)c1ncnc2c1ncn2C1OC(COP(=O)(NC2(C)C(=O)OCc3c(C(F)(F)F)cccc32)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C29H30ClF3N7O8P/c1-27(18-5-4-6-19(29(31,32)33)17(18)11-45-26(27)42)38-49(44,48-16-9-7-15(30)8-10-16)46-12-20-22(41)28(2,43)25(47-20)40-14-37-21-23(39(3)34)35-13-36-24(21)40/h4-10,13-14,20,22,25,41,43H,11-12,34H2,1-3H3,(H,38,44)/t20?,22-,25?,27?,28-,49?/m1/s1
• InChIKey: RSUSKHDCCNSJFY-PDZGXXMPSA-N
• XLogP: 3.58
• TPSA: 196.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.02
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methyl-8-(trifluoromethyl)-1H-isochromen-3-one?

The IUPAC name of 4-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methyl-8-(trifluoromethyl)-1H-isochromen-3-one (CID 143327407) is 4-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methyl-8-(trifluoromethyl)-1H-isochromen-3-one.

What is the SMILES notation for 4-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methyl-8-(trifluoromethyl)-1H-isochromen-3-one?

The canonical SMILES for 4-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methyl-8-(trifluoromethyl)-1H-isochromen-3-one is CN(N)c1ncnc2c1ncn2C1OC(COP(=O)(NC2(C)C(=O)OCc3c(C(F)(F)F)cccc32)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of 4-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methyl-8-(trifluoromethyl)-1H-isochromen-3-one?

The InChIKey is RSUSKHDCCNSJFY-PDZGXXMPSA-N. The full InChI is InChI=1S/C29H30ClF3N7O8P/c1-27(18-5-4-6-19(29(31,32)33)17(18)11-45-26(27)42)38-49(44,48-16-9-7-15(30)8-10-16)46-12-20-22(41)28(2,43)25(47-20)40-14-37-21-23(39(3)34)35-13-36-24(21)40/h4-10,13-14,20,22,25,41,43H,11-12,34H2,1-3H3,(H,38,44)/t20?,22-,25?,27?,28-,49?/m1/s1.

What are the key properties of 4-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methyl-8-(trifluoromethyl)-1H-isochromen-3-one?

4-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methyl-8-(trifluoromethyl)-1H-isochromen-3-one has a molecular weight of 728.02 g/mol, XLogP of 3.58, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methyl-8-(trifluoromethyl)-1H-isochromen-3-one is sourced from PubChem (CID 143327407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).