[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]cyclobutane-1-carboxylate

C31H32ClF3N5O8P — CID 143326953

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]cyclobutane-1-carboxylate
SMILESC[C@]1(O)C(n2ccc3c(N)ncnc32)OC(COP(=O)(NC2(C(=O)OCc3ccccc3C(F)(F)F)CCC2)Oc2ccc(Cl)cc2)[C@H]1O
InChIInChI=1S/C31H32ClF3N5O8P/c1-29(43)24(41)23(47-27(29)40-14-11-21-25(36)37-17-38-26(21)40)16-46-49(44,48-20-9-7-19(32)8-10-20)39-30(12-4-13-30)28(42)45-15-18-5-2-3-6-22(18)31(33,34)35/h2-3,5-11,14,17,23-24,27,41,43H,4,12-13,15-16H2,1H3,(H,39,44)(H2,36,37,38)/t23?,24-,27?,29-,49?/m1/s1
InChIKeyBRLZFMPWKKPRLN-OODQYBIASA-N
MW726.05 g/mol
LogP5.15
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]cyclobutane-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]cyclobutane-1-carboxylate (PubChem CID 143326953) has the molecular formula C31H32ClF3N5O8P and a molecular weight of 726.05 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]cyclobutane-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]cyclobutane-1-carboxylate
PubChem CID143326953
Molecular FormulaC31H32ClF3N5O8P
Molecular Weight726.05 g/mol
Exact Mass725.16
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]cyclobutane-1-carboxylate
SMILESC[C@]1(O)C(n2ccc3c(N)ncnc32)OC(COP(=O)(NC2(C(=O)OCc3ccccc3C(F)(F)F)CCC2)Oc2ccc(Cl)cc2)[C@H]1O
InChIInChI=1S/C31H32ClF3N5O8P/c1-29(43)24(41)23(47-27(29)40-14-11-21-25(36)37-17-38-26(21)40)16-46-49(44,48-20-9-7-19(32)8-10-20)39-30(12-4-13-30)28(42)45-15-18-5-2-3-6-22(18)31(33,34)35/h2-3,5-11,14,17,23-24,27,41,43H,4,12-13,15-16H2,1H3,(H,39,44)(H2,36,37,38)/t23?,24-,27?,29-,49?/m1/s1
InChIKeyBRLZFMPWKKPRLN-OODQYBIASA-N
XLogP5.15
TPSA180.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.05
LogP ≤ 55.15
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]cyclobutane-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-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-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]cyclobutane-1-carboxylate (CID 143326953) 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]cyclobutane-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]cyclobutane-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]cyclobutane-1-carboxylate is C[C@]1(O)C(n2ccc3c(N)ncnc32)OC(COP(=O)(NC2(C(=O)OCc3ccccc3C(F)(F)F)CCC2)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]cyclobutane-1-carboxylate?
The InChIKey is BRLZFMPWKKPRLN-OODQYBIASA-N. The full InChI is InChI=1S/C31H32ClF3N5O8P/c1-29(43)24(41)23(47-27(29)40-14-11-21-25(36)37-17-38-26(21)40)16-46-49(44,48-20-9-7-19(32)8-10-20)39-30(12-4-13-30)28(42)45-15-18-5-2-3-6-22(18)31(33,34)35/h2-3,5-11,14,17,23-24,27,41,43H,4,12-13,15-16H2,1H3,(H,39,44)(H2,36,37,38)/t23?,24-,27?,29-,49?/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]cyclobutane-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]cyclobutane-1-carboxylate has a molecular weight of 726.05 g/mol, XLogP of 5.15, 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]cyclobutane-1-carboxylate is sourced from PubChem (CID 143326953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).