2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid

C21H27N6O7P — CID 123685936

IUPAC2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid
SMILESCCOc1nc(N)nc2c1ncn2C1OC(COP(=O)(NCC(=O)O)Oc2ccccc2)CC1C
InChIInChI=1S/C21H27N6O7P/c1-3-31-19-17-18(25-21(22)26-19)27(12-23-17)20-13(2)9-15(33-20)11-32-35(30,24-10-16(28)29)34-14-7-5-4-6-8-14/h4-8,12-13,15,20H,3,9-11H2,1-2H3,(H,24,30)(H,28,29)(H2,22,25,26)
InChIKeyVAEBXVUMDVLIFV-UHFFFAOYSA-N
MW506.46 g/mol
LogP2.61
Rot. Bonds11

About 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid

2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid (PubChem CID 123685936) has the molecular formula C21H27N6O7P and a molecular weight of 506.46 g/mol. Its IUPAC name is 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid.

Molecular Properties

Compound Name2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid
PubChem CID123685936
Molecular FormulaC21H27N6O7P
Molecular Weight506.46 g/mol
Exact Mass506.17
IUPAC Name2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid
SMILESCCOc1nc(N)nc2c1ncn2C1OC(COP(=O)(NCC(=O)O)Oc2ccccc2)CC1C
InChIInChI=1S/C21H27N6O7P/c1-3-31-19-17-18(25-21(22)26-19)27(12-23-17)20-13(2)9-15(33-20)11-32-35(30,24-10-16(28)29)34-14-7-5-4-6-8-14/h4-8,12-13,15,20H,3,9-11H2,1-2H3,(H,24,30)(H,28,29)(H2,22,25,26)
InChIKeyVAEBXVUMDVLIFV-UHFFFAOYSA-N
XLogP2.61
TPSA172.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid with MolForge

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Related Compounds

propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 144606348
propan-2-yl (2S)-2-[[[(2S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 144606342
2-methylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123987892
propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 144606398
benzyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-(2-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
CID 137401602
[5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate
CID 143911841
S-[2-[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate
CID 144606332
2-[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]ethoxy-hydroxy-oxophosphanium
CID 123836908
propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90380628
propan-2-yl (2R)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90055820
propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118465844
propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123854553

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid?
The IUPAC name of 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid (CID 123685936) is 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid.
What is the SMILES notation for 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid?
The canonical SMILES for 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid is CCOc1nc(N)nc2c1ncn2C1OC(COP(=O)(NCC(=O)O)Oc2ccccc2)CC1C.
What is the InChIKey of 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid?
The InChIKey is VAEBXVUMDVLIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N6O7P/c1-3-31-19-17-18(25-21(22)26-19)27(12-23-17)20-13(2)9-15(33-20)11-32-35(30,24-10-16(28)29)34-14-7-5-4-6-8-14/h4-8,12-13,15,20H,3,9-11H2,1-2H3,(H,24,30)(H,28,29)(H2,22,25,26).
What are the key properties of 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid?
2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid has a molecular weight of 506.46 g/mol, XLogP of 2.61, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid is sourced from PubChem (CID 123685936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).