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

C20H24N7O4P — CID 87923792

IUPAC[amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2S)-2-amino-3-phenylpropanoate
SMILESNc1ncnc2c1ncn2[C@@H]1C=C[C@H](COP(N)(=O)OC(=O)[C@@H](N)Cc2ccccc2)C1
InChIInChI=1S/C20H24N7O4P/c21-16(9-13-4-2-1-3-5-13)20(28)31-32(23,29)30-10-14-6-7-15(8-14)27-12-26-17-18(22)24-11-25-19(17)27/h1-7,11-12,14-16H,8-10,21H2,(H2,23,29)(H2,22,24,25)/t14-,15+,16-,32?/m0/s1
InChIKeyAAJSDSSVISIFDD-OOMOZZFISA-N
MW457.43 g/mol
LogP1.72
Rot. Bonds8

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

[amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2S)-2-amino-3-phenylpropanoate (PubChem CID 87923792) has the molecular formula C20H24N7O4P and a molecular weight of 457.43 g/mol. Its IUPAC name is [amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name[amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2S)-2-amino-3-phenylpropanoate
PubChem CID87923792
Molecular FormulaC20H24N7O4P
Molecular Weight457.43 g/mol
Exact Mass457.16
IUPAC Name[amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2S)-2-amino-3-phenylpropanoate
SMILESNc1ncnc2c1ncn2[C@@H]1C=C[C@H](COP(N)(=O)OC(=O)[C@@H](N)Cc2ccccc2)C1
InChIInChI=1S/C20H24N7O4P/c21-16(9-13-4-2-1-3-5-13)20(28)31-32(23,29)30-10-14-6-7-15(8-14)27-12-26-17-18(22)24-11-25-19(17)27/h1-7,11-12,14-16H,8-10,21H2,(H2,23,29)(H2,22,24,25)/t14-,15+,16-,32?/m0/s1
InChIKeyAAJSDSSVISIFDD-OOMOZZFISA-N
XLogP1.72
TPSA174.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 51.72
H-Bond Donors ≤ 53
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

[amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2R)-2-(N-methoxyanilino)-3-methylbutanoate
CID 21059642
[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 21059656
[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]-3-phenylpropanoyl]phosphonamidic acid
CID 140508039
methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 11994438
methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 513203
[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-3-methoxy-2-methyl-3-oxo-2-(phenylmethoxyamino)propanoyl]phosphonamidic acid
CID 140508042
9-[(1S,4R)-4-[(2-methylpropan-2-yl)oxymethyl]cyclopent-2-en-1-yl]purin-6-amine
CID 10827148
[[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 45265908
2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid
CID 20779328
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;phosphono dihydrogen phosphate
CID 173102358
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide
CID 44601593
diazanium;9-[(1R,4S)-4-(phosphonatomethoxy)cyclopent-2-en-1-yl]purin-6-amine
CID 171628949

Frequently Asked Questions

What is the IUPAC name of [amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of [amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2S)-2-amino-3-phenylpropanoate (CID 87923792) is [amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for [amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for [amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2S)-2-amino-3-phenylpropanoate is Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](COP(N)(=O)OC(=O)[C@@H](N)Cc2ccccc2)C1.
What is the InChIKey of [amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2S)-2-amino-3-phenylpropanoate?
The InChIKey is AAJSDSSVISIFDD-OOMOZZFISA-N. The full InChI is InChI=1S/C20H24N7O4P/c21-16(9-13-4-2-1-3-5-13)20(28)31-32(23,29)30-10-14-6-7-15(8-14)27-12-26-17-18(22)24-11-25-19(17)27/h1-7,11-12,14-16H,8-10,21H2,(H2,23,29)(H2,22,24,25)/t14-,15+,16-,32?/m0/s1.
What are the key properties of [amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2S)-2-amino-3-phenylpropanoate?
[amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2S)-2-amino-3-phenylpropanoate has a molecular weight of 457.43 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 87923792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).