[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate

C31H36ClF3N7O9PS — CID 143327586

IUPAC[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate
SMILESC[C@]1(O)C(n2ccc3c2NC(N)N=C3NNS(C)(=O)=O)OC(COP(NC2(C(=O)OCc3ccccc3C(F)(F)F)CC2)Oc2ccc(Cl)cc2)[C@H]1O
InChIInChI=1S/C31H36ClF3N7O9PS/c1-29(45)23(43)22(50-26(29)42-14-11-20-24(39-41-53(2,46)47)37-28(36)38-25(20)42)16-49-52(51-19-9-7-18(32)8-10-19)40-30(12-13-30)27(44)48-15-17-5-3-4-6-21(17)31(33,34)35/h3-11,14,22-23,26,28,38,40-41,43,45H,12-13,15-16,36H2,1-2H3,(H,37,39)/t22?,23-,26?,28?,29-,52?/m1/s1
InChIKeyLESOLJDQBWBKTB-RYFKAEKOSA-N
MW806.16 g/mol
LogP2.83
Rot. Bonds13

About [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate

[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate (PubChem CID 143327586) has the molecular formula C31H36ClF3N7O9PS and a molecular weight of 806.16 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate
PubChem CID143327586
Molecular FormulaC31H36ClF3N7O9PS
Molecular Weight806.16 g/mol
Exact Mass805.17
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate
SMILESC[C@]1(O)C(n2ccc3c2NC(N)N=C3NNS(C)(=O)=O)OC(COP(NC2(C(=O)OCc3ccccc3C(F)(F)F)CC2)Oc2ccc(Cl)cc2)[C@H]1O
InChIInChI=1S/C31H36ClF3N7O9PS/c1-29(45)23(43)22(50-26(29)42-14-11-20-24(39-41-53(2,46)47)37-28(36)38-25(20)42)16-49-52(51-19-9-7-18(32)8-10-19)40-30(12-13-30)27(44)48-15-17-5-3-4-6-21(17)31(33,34)35/h3-11,14,22-23,26,28,38,40-41,43,45H,12-13,15-16,36H2,1-2H3,(H,37,39)/t22?,23-,26?,28?,29-,52?/m1/s1
InChIKeyLESOLJDQBWBKTB-RYFKAEKOSA-N
XLogP2.83
TPSA220.02 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.16
LogP ≤ 52.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate (CID 143327586) is [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate is C[C@]1(O)C(n2ccc3c2NC(N)N=C3NNS(C)(=O)=O)OC(COP(NC2(C(=O)OCc3ccccc3C(F)(F)F)CC2)Oc2ccc(Cl)cc2)[C@H]1O.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate?
The InChIKey is LESOLJDQBWBKTB-RYFKAEKOSA-N. The full InChI is InChI=1S/C31H36ClF3N7O9PS/c1-29(45)23(43)22(50-26(29)42-14-11-20-24(39-41-53(2,46)47)37-28(36)38-25(20)42)16-49-52(51-19-9-7-18(32)8-10-19)40-30(12-13-30)27(44)48-15-17-5-3-4-6-21(17)31(33,34)35/h3-11,14,22-23,26,28,38,40-41,43,45H,12-13,15-16,36H2,1-2H3,(H,37,39)/t22?,23-,26?,28?,29-,52?/m1/s1.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate?
[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate has a molecular weight of 806.16 g/mol, XLogP of 2.83, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 143327586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).