tert-butyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H31N6O5P — CID 513201

IUPACtert-butyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H31N6O5P/c1-16(23(31)34-24(2,3)4)29-36(32,35-19-8-6-5-7-9-19)33-13-17-10-11-18(12-17)30-15-28-20-21(25)26-14-27-22(20)30/h5-11,14-18H,12-13H2,1-4H3,(H,29,32)(H2,25,26,27)/t16-,17-,18+,36?/m0/s1
InChIKeyDIKBQCKCMFNZBA-FKCQIXRRSA-N
MW514.52 g/mol
LogP4.05
Rot. Bonds9

About tert-butyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate

tert-butyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 513201) has the molecular formula C24H31N6O5P and a molecular weight of 514.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID513201
Molecular FormulaC24H31N6O5P
Molecular Weight514.52 g/mol
Exact Mass514.21
IUPAC Nametert-butyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H31N6O5P/c1-16(23(31)34-24(2,3)4)29-36(32,35-19-8-6-5-7-9-19)33-13-17-10-11-18(12-17)30-15-28-20-21(25)26-14-27-22(20)30/h5-11,14-18H,12-13H2,1-4H3,(H,29,32)(H2,25,26,27)/t16-,17-,18+,36?/m0/s1
InChIKeyDIKBQCKCMFNZBA-FKCQIXRRSA-N
XLogP4.05
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.52
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 9574768
CID 9574768
CID 71492247
CID 71492247
CID 44603336
CID 44603336
CID 122527275
CID 122527275
CID 134165866
CID 134165866
CID 68516365
CID 68516365
CID 15958717
CID 15958717
CID 72163403
CID 72163403
CID 164611250
CID 164611250
CID 164612713
CID 164612713
CID 164619769
CID 164619769
CID 164622078
CID 164622078

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 513201) is tert-butyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is DIKBQCKCMFNZBA-FKCQIXRRSA-N. The full InChI is InChI=1S/C24H31N6O5P/c1-16(23(31)34-24(2,3)4)29-36(32,35-19-8-6-5-7-9-19)33-13-17-10-11-18(12-17)30-15-28-20-21(25)26-14-27-22(20)30/h5-11,14-18H,12-13H2,1-4H3,(H,29,32)(H2,25,26,27)/t16-,17-,18+,36?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
tert-butyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 514.52 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 513201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).