N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-cyclopropylmethanesulfonohydrazide

C31H32ClF3N7O10PS — CID 162581865

About N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-cyclopropylmethanesulfonohydrazide

N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-cyclopropylmethanesulfonohydrazide (PubChem CID 162581865) has the molecular formula C31H32ClF3N7O10PS and a molecular weight of 818.12 g/mol. Its IUPAC name is N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-cyclopropylmethanesulfonohydrazide.

Molecular Properties

• Compound Name: N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-cyclopropylmethanesulfonohydrazide
• PubChem CID: 162581865
• Molecular Formula: C31H32ClF3N7O10PS
• Molecular Weight: 818.12 g/mol
• Exact Mass: 817.13
• IUPAC Name: N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-cyclopropylmethanesulfonohydrazide
• SMILES: C[C@]1(O)C(n2cnc3c(N(NS(C)(=O)=O)C4CC4)ncnc32)OC(COP(=O)(NC2C(=O)OCc3c2cccc3C(F)(F)F)Oc2ccc(Cl)cc2)[C@H]1O
• InChI: InChI=1S/C31H32ClF3N7O10PS/c1-30(45)25(43)22(51-29(30)41-15-38-24-26(41)36-14-37-27(24)42(17-8-9-17)40-54(2,47)48)13-50-53(46,52-18-10-6-16(32)7-11-18)39-23-19-4-3-5-21(31(33,34)35)20(19)12-49-28(23)44/h3-7,10-11,14-15,17,22-23,25,29,40,43,45H,8-9,12-13H2,1-2H3,(H,39,46)/t22?,23?,25-,29?,30-,53?/m1/s1
• InChIKey: OCYPLFMNXJEPIU-RPNDJENISA-N
• XLogP: 3.53
• TPSA: 216.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.12
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-cyclopropylmethanesulfonohydrazide?

The IUPAC name of N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-cyclopropylmethanesulfonohydrazide (CID 162581865) is N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-cyclopropylmethanesulfonohydrazide.

What is the SMILES notation for N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-cyclopropylmethanesulfonohydrazide?

The canonical SMILES for N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-cyclopropylmethanesulfonohydrazide is C[C@]1(O)C(n2cnc3c(N(NS(C)(=O)=O)C4CC4)ncnc32)OC(COP(=O)(NC2C(=O)OCc3c2cccc3C(F)(F)F)Oc2ccc(Cl)cc2)[C@H]1O.

What is the InChIKey of N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-cyclopropylmethanesulfonohydrazide?

The InChIKey is OCYPLFMNXJEPIU-RPNDJENISA-N. The full InChI is InChI=1S/C31H32ClF3N7O10PS/c1-30(45)25(43)22(51-29(30)41-15-38-24-26(41)36-14-37-27(24)42(17-8-9-17)40-54(2,47)48)13-50-53(46,52-18-10-6-16(32)7-11-18)39-23-19-4-3-5-21(31(33,34)35)20(19)12-49-28(23)44/h3-7,10-11,14-15,17,22-23,25,29,40,43,45H,8-9,12-13H2,1-2H3,(H,39,46)/t22?,23?,25-,29?,30-,53?/m1/s1.

What are the key properties of N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-cyclopropylmethanesulfonohydrazide?

N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-cyclopropylmethanesulfonohydrazide has a molecular weight of 818.12 g/mol, XLogP of 3.53, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-cyclopropylmethanesulfonohydrazide is sourced from PubChem (CID 162581865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).