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

C25H33N6O5P — CID 11994304

IUPAC2,2-dimethylpropyl (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)OCC(C)(C)C
InChIInChI=1S/C25H33N6O5P/c1-17(24(32)34-14-25(2,3)4)30-37(33,36-20-8-6-5-7-9-20)35-13-18-10-11-19(12-18)31-16-29-21-22(26)27-15-28-23(21)31/h5-11,15-19H,12-14H2,1-4H3,(H,30,33)(H2,26,27,28)/t17-,18-,19+,37?/m0/s1
InChIKeyQNUKVPQYMQOJPJ-PVFXDBBOSA-N
MW528.55 g/mol
LogP4.30
Rot. Bonds10

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

2,2-dimethylpropyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 11994304) has the molecular formula C25H33N6O5P and a molecular weight of 528.55 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID11994304
Molecular FormulaC25H33N6O5P
Molecular Weight528.55 g/mol
Exact Mass528.23
IUPAC Name2,2-dimethylpropyl (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)OCC(C)(C)C
InChIInChI=1S/C25H33N6O5P/c1-17(24(32)34-14-25(2,3)4)30-37(33,36-20-8-6-5-7-9-20)35-13-18-10-11-19(12-18)31-16-29-21-22(26)27-15-28-23(21)31/h5-11,15-19H,12-14H2,1-4H3,(H,30,33)(H2,26,27,28)/t17-,18-,19+,37?/m0/s1
InChIKeyQNUKVPQYMQOJPJ-PVFXDBBOSA-N
XLogP4.30
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 54.30
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 11994304) is 2,2-dimethylpropyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 2,2-dimethylpropyl (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)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is QNUKVPQYMQOJPJ-PVFXDBBOSA-N. The full InChI is InChI=1S/C25H33N6O5P/c1-17(24(32)34-14-25(2,3)4)30-37(33,36-20-8-6-5-7-9-20)35-13-18-10-11-19(12-18)31-16-29-21-22(26)27-15-28-23(21)31/h5-11,15-19H,12-14H2,1-4H3,(H,30,33)(H2,26,27,28)/t17-,18-,19+,37?/m0/s1.
What are the key properties of 2,2-dimethylpropyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
2,2-dimethylpropyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 528.55 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 11994304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).