4-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one

C28H25ClF4N5O8P — CID 143327442

About 4-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one

4-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one (PubChem CID 143327442) has the molecular formula C28H25ClF4N5O8P and a molecular weight of 701.95 g/mol. Its IUPAC name is 4-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one.

Molecular Properties

• Compound Name: 4-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one
• PubChem CID: 143327442
• Molecular Formula: C28H25ClF4N5O8P
• Molecular Weight: 701.95 g/mol
• Exact Mass: 701.11
• IUPAC Name: 4-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one
• SMILES: C[C@]1(O)C(n2cc(F)c3c(N)ncnc32)OC(COP(=O)(NC2C(=O)OCc3c2cccc3C(F)(F)F)Oc2ccc(Cl)cc2)[C@H]1O
• InChI: InChI=1S/C28H25ClF4N5O8P/c1-27(41)22(39)19(45-26(27)38-9-18(30)20-23(34)35-12-36-24(20)38)11-44-47(42,46-14-7-5-13(29)6-8-14)37-21-15-3-2-4-17(28(31,32)33)16(15)10-43-25(21)40/h2-9,12,19,21-22,26,39,41H,10-11H2,1H3,(H,37,42)(H2,34,35,36)/t19?,21?,22-,26?,27-,47?/m1/s1
• InChIKey: PLPSVQRFXMCKTF-XZQIYNSFSA-N
• XLogP: 4.43
• TPSA: 180.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.95
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one?

The IUPAC name of 4-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one (CID 143327442) is 4-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one.

What is the SMILES notation for 4-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one?

The canonical SMILES for 4-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one is C[C@]1(O)C(n2cc(F)c3c(N)ncnc32)OC(COP(=O)(NC2C(=O)OCc3c2cccc3C(F)(F)F)Oc2ccc(Cl)cc2)[C@H]1O.

What is the InChIKey of 4-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one?

The InChIKey is PLPSVQRFXMCKTF-XZQIYNSFSA-N. The full InChI is InChI=1S/C28H25ClF4N5O8P/c1-27(41)22(39)19(45-26(27)38-9-18(30)20-23(34)35-12-36-24(20)38)11-44-47(42,46-14-7-5-13(29)6-8-14)37-21-15-3-2-4-17(28(31,32)33)16(15)10-43-25(21)40/h2-9,12,19,21-22,26,39,41H,10-11H2,1H3,(H,37,42)(H2,34,35,36)/t19?,21?,22-,26?,27-,47?/m1/s1.

What are the key properties of 4-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one?

4-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one has a molecular weight of 701.95 g/mol, XLogP of 4.43, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 143327442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).