methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate

C23H29N6O5P — CID 11994306

IUPACmethyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1)C(C)C
InChIInChI=1S/C23H29N6O5P/c1-15(2)19(23(30)32-3)28-35(31,34-18-7-5-4-6-8-18)33-12-16-9-10-17(11-16)29-14-27-20-21(24)25-13-26-22(20)29/h4-10,13-17,19H,11-12H2,1-3H3,(H,28,31)(H2,24,25,26)/t16-,17+,19-,35?/m0/s1
InChIKeyDEUFSLMADWBTQR-WBUVQCSPSA-N
MW500.50 g/mol
LogP3.52
Rot. Bonds10

About methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate

methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate (PubChem CID 11994306) has the molecular formula C23H29N6O5P and a molecular weight of 500.50 g/mol. Its IUPAC name is methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate
PubChem CID11994306
Molecular FormulaC23H29N6O5P
Molecular Weight500.50 g/mol
Exact Mass500.19
IUPAC Namemethyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1)C(C)C
InChIInChI=1S/C23H29N6O5P/c1-15(2)19(23(30)32-3)28-35(31,34-18-7-5-4-6-8-18)33-12-16-9-10-17(11-16)29-14-27-20-21(24)25-13-26-22(20)29/h4-10,13-17,19H,11-12H2,1-3H3,(H,28,31)(H2,24,25,26)/t16-,17+,19-,35?/m0/s1
InChIKeyDEUFSLMADWBTQR-WBUVQCSPSA-N
XLogP3.52
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 53.52
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 methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate (CID 11994306) is methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate is COC(=O)[C@@H](NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?
The InChIKey is DEUFSLMADWBTQR-WBUVQCSPSA-N. The full InChI is InChI=1S/C23H29N6O5P/c1-15(2)19(23(30)32-3)28-35(31,34-18-7-5-4-6-8-18)33-12-16-9-10-17(11-16)29-14-27-20-21(24)25-13-26-22(20)29/h4-10,13-17,19H,11-12H2,1-3H3,(H,28,31)(H2,24,25,26)/t16-,17+,19-,35?/m0/s1.
What are the key properties of methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?
methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate has a molecular weight of 500.50 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 11994306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).