[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid

C15H21ClFN6O6P — CID 123978102

IUPAC[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid
SMILESCCOC(=O)C(C)NP(=O)(O)OCC1CC(F)C(n2cnc3c(N)nc(Cl)nc32)O1
InChIInChI=1S/C15H21ClFN6O6P/c1-3-27-14(24)7(2)22-30(25,26)28-5-8-4-9(17)13(29-8)23-6-19-10-11(18)20-15(16)21-12(10)23/h6-9,13H,3-5H2,1-2H3,(H2,18,20,21)(H2,22,25,26)
InChIKeyVDMULUKTRKADIF-UHFFFAOYSA-N
MW466.79 g/mol
LogP1.35
Rot. Bonds8

About [5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid

[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid (PubChem CID 123978102) has the molecular formula C15H21ClFN6O6P and a molecular weight of 466.79 g/mol. Its IUPAC name is [5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid.

Molecular Properties

Compound Name[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid
PubChem CID123978102
Molecular FormulaC15H21ClFN6O6P
Molecular Weight466.79 g/mol
Exact Mass466.09
IUPAC Name[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid
SMILESCCOC(=O)C(C)NP(=O)(O)OCC1CC(F)C(n2cnc3c(N)nc(Cl)nc32)O1
InChIInChI=1S/C15H21ClFN6O6P/c1-3-27-14(24)7(2)22-30(25,26)28-5-8-4-9(17)13(29-8)23-6-19-10-11(18)20-15(16)21-12(10)23/h6-9,13H,3-5H2,1-2H3,(H2,18,20,21)(H2,22,25,26)
InChIKeyVDMULUKTRKADIF-UHFFFAOYSA-N
XLogP1.35
TPSA163.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.79
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]butanedioate
CID 134336141
2-chloro-9-[(3S,5S)-3-fluoro-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 144762805
[(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 158850361
[1-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469542
methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155679792
diethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[4-(cyanomethoxy)phenyl]methyl]propanedioate
CID 134344715
ethyl (2S)-2-[[(2R,3S,3aR,7aS)-2-(6-amino-2-chloropurin-9-yl)-3-fluoro-5-oxo-2,3,3a,4,7,7a-hexahydrofuro[3,2-d]oxaphosphinin-5-yl]amino]propanoate
CID 129033452
2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(4-hydroxybutyl)propanedioic acid
CID 134336051
[[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123616314
2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(4-chloro-2,6-difluorophenyl)methyl]propanedioic acid
CID 135183037
[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139431174
2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(3-fluorophenyl)methyl]propanedioic acid
CID 134336159

Frequently Asked Questions

What is the IUPAC name of [5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid?
The IUPAC name of [5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid (CID 123978102) is [5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid.
What is the SMILES notation for [5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid?
The canonical SMILES for [5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid is CCOC(=O)C(C)NP(=O)(O)OCC1CC(F)C(n2cnc3c(N)nc(Cl)nc32)O1.
What is the InChIKey of [5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid?
The InChIKey is VDMULUKTRKADIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN6O6P/c1-3-27-14(24)7(2)22-30(25,26)28-5-8-4-9(17)13(29-8)23-6-19-10-11(18)20-15(16)21-12(10)23/h6-9,13H,3-5H2,1-2H3,(H2,18,20,21)(H2,22,25,26).
What are the key properties of [5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid?
[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid has a molecular weight of 466.79 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid is sourced from PubChem (CID 123978102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).