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

C30H30ClF3N5O8P — CID 143327756

IUPAC[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate
SMILESC[C@]1(O)C(n2ccc3c(N)ncnc32)OC(COP(=O)(NC2(C(=O)OCc3ccccc3C(F)(F)F)CC2)Oc2ccc(Cl)cc2)[C@H]1O
InChIInChI=1S/C30H30ClF3N5O8P/c1-28(42)23(40)22(46-26(28)39-13-10-20-24(35)36-16-37-25(20)39)15-45-48(43,47-19-8-6-18(31)7-9-19)38-29(11-12-29)27(41)44-14-17-4-2-3-5-21(17)30(32,33)34/h2-10,13,16,22-23,26,40,42H,11-12,14-15H2,1H3,(H,38,43)(H2,35,36,37)/t22?,23-,26?,28-,48?/m1/s1
InChIKeyANWWXQFZAZJPEL-VSUMFWNPSA-N
MW712.02 g/mol
LogP4.76
Rot. Bonds11

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

[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate (PubChem CID 143327756) has the molecular formula C30H30ClF3N5O8P and a molecular weight of 712.02 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate
PubChem CID143327756
Molecular FormulaC30H30ClF3N5O8P
Molecular Weight712.02 g/mol
Exact Mass711.15
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate
SMILESC[C@]1(O)C(n2ccc3c(N)ncnc32)OC(COP(=O)(NC2(C(=O)OCc3ccccc3C(F)(F)F)CC2)Oc2ccc(Cl)cc2)[C@H]1O
InChIInChI=1S/C30H30ClF3N5O8P/c1-28(42)23(40)22(46-26(28)39-13-10-20-24(35)36-16-37-25(20)39)15-45-48(43,47-19-8-6-18(31)7-9-19)38-29(11-12-29)27(41)44-14-17-4-2-3-5-21(17)30(32,33)34/h2-10,13,16,22-23,26,40,42H,11-12,14-15H2,1H3,(H,38,43)(H2,35,36,37)/t22?,23-,26?,28-,48?/m1/s1
InChIKeyANWWXQFZAZJPEL-VSUMFWNPSA-N
XLogP4.76
TPSA180.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.02
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate (CID 143327756) is [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate is C[C@]1(O)C(n2ccc3c(N)ncnc32)OC(COP(=O)(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-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate?
The InChIKey is ANWWXQFZAZJPEL-VSUMFWNPSA-N. The full InChI is InChI=1S/C30H30ClF3N5O8P/c1-28(42)23(40)22(46-26(28)39-13-10-20-24(35)36-16-37-25(20)39)15-45-48(43,47-19-8-6-18(31)7-9-19)38-29(11-12-29)27(41)44-14-17-4-2-3-5-21(17)30(32,33)34/h2-10,13,16,22-23,26,40,42H,11-12,14-15H2,1H3,(H,38,43)(H2,35,36,37)/t22?,23-,26?,28-,48?/m1/s1.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate?
[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate has a molecular weight of 712.02 g/mol, XLogP of 4.76, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 143327756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).