[4-[2-(4-methoxy-4-oxobut-1-ynyl)-6-(methylamino)purin-9-yl]-2-phosphono-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid

C18H23N5O8P2 — CID 87667874

IUPAC[4-[2-(4-methoxy-4-oxobut-1-ynyl)-6-(methylamino)purin-9-yl]-2-phosphono-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid
SMILESCNc1nc(C#CCC(=O)OC)nc2c1ncn2C1CC(P(=O)(O)O)C2(CP(=O)(O)O)CC12
InChIInChI=1S/C18H23N5O8P2/c1-19-16-15-17(22-13(21-16)4-3-5-14(24)31-2)23(9-20-15)11-6-12(33(28,29)30)18(7-10(11)18)8-32(25,26)27/h9-12H,5-8H2,1-2H3,(H,19,21,22)(H2,25,26,27)(H2,28,29,30)
InChIKeyFBRKFGHUNCFNDU-UHFFFAOYSA-N
MW499.36 g/mol
LogP0.46
Rot. Bonds6

About [4-[2-(4-methoxy-4-oxobut-1-ynyl)-6-(methylamino)purin-9-yl]-2-phosphono-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid

[4-[2-(4-methoxy-4-oxobut-1-ynyl)-6-(methylamino)purin-9-yl]-2-phosphono-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid (PubChem CID 87667874) has the molecular formula C18H23N5O8P2 and a molecular weight of 499.36 g/mol. Its IUPAC name is [4-[2-(4-methoxy-4-oxobut-1-ynyl)-6-(methylamino)purin-9-yl]-2-phosphono-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[2-(4-methoxy-4-oxobut-1-ynyl)-6-(methylamino)purin-9-yl]-2-phosphono-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid
PubChem CID87667874
Molecular FormulaC18H23N5O8P2
Molecular Weight499.36 g/mol
Exact Mass499.10
IUPAC Name[4-[2-(4-methoxy-4-oxobut-1-ynyl)-6-(methylamino)purin-9-yl]-2-phosphono-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid
SMILESCNc1nc(C#CCC(=O)OC)nc2c1ncn2C1CC(P(=O)(O)O)C2(CP(=O)(O)O)CC12
InChIInChI=1S/C18H23N5O8P2/c1-19-16-15-17(22-13(21-16)4-3-5-14(24)31-2)23(9-20-15)11-6-12(33(28,29)30)18(7-10(11)18)8-32(25,26)27/h9-12H,5-8H2,1-2H3,(H,19,21,22)(H2,25,26,27)(H2,28,29,30)
InChIKeyFBRKFGHUNCFNDU-UHFFFAOYSA-N
XLogP0.46
TPSA196.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

azane;[(1R,2S,4R,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 16738308
[(1R,2S,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] acetate
CID 11092692
[(1R,2S,4S)-4-[2-chloro-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 10344622
[(2S,4S,5S)-4-[6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 58758365
[(1R,2S,4R,5S)-4-[6-(methylamino)-2-phenylpurin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 16737932
[(1S,2S,4S,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[2-fluoro-6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate
CID 11285370
(2R,3R,4R,5R)-5-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 54196103
[(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-(methylamino)-2-phenylpurin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate
CID 16734991
1-[(1S,3S,4R)-4-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]ethanone
CID 164813664
4-[2-[2-(5-ethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 123598549
[(1S,4R)-2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate
CID 155380911
(2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1H-pyrazol-5-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 134482816

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methoxy-4-oxobut-1-ynyl)-6-(methylamino)purin-9-yl]-2-phosphono-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid?
The IUPAC name of [4-[2-(4-methoxy-4-oxobut-1-ynyl)-6-(methylamino)purin-9-yl]-2-phosphono-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid (CID 87667874) is [4-[2-(4-methoxy-4-oxobut-1-ynyl)-6-(methylamino)purin-9-yl]-2-phosphono-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid.
What is the SMILES notation for [4-[2-(4-methoxy-4-oxobut-1-ynyl)-6-(methylamino)purin-9-yl]-2-phosphono-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid?
The canonical SMILES for [4-[2-(4-methoxy-4-oxobut-1-ynyl)-6-(methylamino)purin-9-yl]-2-phosphono-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid is CNc1nc(C#CCC(=O)OC)nc2c1ncn2C1CC(P(=O)(O)O)C2(CP(=O)(O)O)CC12.
What is the InChIKey of [4-[2-(4-methoxy-4-oxobut-1-ynyl)-6-(methylamino)purin-9-yl]-2-phosphono-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid?
The InChIKey is FBRKFGHUNCFNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O8P2/c1-19-16-15-17(22-13(21-16)4-3-5-14(24)31-2)23(9-20-15)11-6-12(33(28,29)30)18(7-10(11)18)8-32(25,26)27/h9-12H,5-8H2,1-2H3,(H,19,21,22)(H2,25,26,27)(H2,28,29,30).
What are the key properties of [4-[2-(4-methoxy-4-oxobut-1-ynyl)-6-(methylamino)purin-9-yl]-2-phosphono-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid?
[4-[2-(4-methoxy-4-oxobut-1-ynyl)-6-(methylamino)purin-9-yl]-2-phosphono-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid has a molecular weight of 499.36 g/mol, XLogP of 0.46, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methoxy-4-oxobut-1-ynyl)-6-(methylamino)purin-9-yl]-2-phosphono-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid is sourced from PubChem (CID 87667874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).