[(2S,4S,5S)-4-[6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate

C13H19N5O8P2 — CID 58758365

IUPAC[(2S,4S,5S)-4-[6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
SMILESCNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)C2(COP(=O)(O)O)C[C@H]12
InChIInChI=1S/C13H19N5O8P2/c1-14-11-10-12(16-5-15-11)18(6-17-10)8-2-9(26-28(22,23)24)13(3-7(8)13)4-25-27(19,20)21/h5-9H,2-4H2,1H3,(H,14,15,16)(H2,19,20,21)(H2,22,23,24)/t7-,8+,9+,13?/m1/s1
InChIKeyFQABQZAJQNHBSV-OTBBMYEOSA-N
MW435.27 g/mol
LogP0.41
Rot. Bonds7

About [(2S,4S,5S)-4-[6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate

[(2S,4S,5S)-4-[6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate (PubChem CID 58758365) has the molecular formula C13H19N5O8P2 and a molecular weight of 435.27 g/mol. Its IUPAC name is [(2S,4S,5S)-4-[6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,4S,5S)-4-[6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
PubChem CID58758365
Molecular FormulaC13H19N5O8P2
Molecular Weight435.27 g/mol
Exact Mass435.07
IUPAC Name[(2S,4S,5S)-4-[6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
SMILESCNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)C2(COP(=O)(O)O)C[C@H]12
InChIInChI=1S/C13H19N5O8P2/c1-14-11-10-12(16-5-15-11)18(6-17-10)8-2-9(26-28(22,23)24)13(3-7(8)13)4-25-27(19,20)21/h5-9H,2-4H2,1H3,(H,14,15,16)(H2,19,20,21)(H2,22,23,24)/t7-,8+,9+,13?/m1/s1
InChIKeyFQABQZAJQNHBSV-OTBBMYEOSA-N
XLogP0.41
TPSA189.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,4S)-4-[2-chloro-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 10344622
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,4R,5S)-4-[6-(methylamino)-2-phenylpurin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 16737932
[(1R,2S,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] acetate
CID 11092692
[(1S,2S,4S,5S)-4-(6-chloro-2-iodopurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 11455839
[(1S,2S,4S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 11465497
[[(1S,5R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 73348763
[(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
[4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 78302111
[(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
bis([(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate);(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(2R,3S,5R)-2-(hydroxymethyl)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolan-3-ol;[(2R,3S,5R)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate;[(1R,2S,4S,5S)-4-[2-methyl-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 157254804
[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 169016791

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-4-[6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?
The IUPAC name of [(2S,4S,5S)-4-[6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate (CID 58758365) is [(2S,4S,5S)-4-[6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,4S,5S)-4-[6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,4S,5S)-4-[6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate is CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)C2(COP(=O)(O)O)C[C@H]12.
What is the InChIKey of [(2S,4S,5S)-4-[6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?
The InChIKey is FQABQZAJQNHBSV-OTBBMYEOSA-N. The full InChI is InChI=1S/C13H19N5O8P2/c1-14-11-10-12(16-5-15-11)18(6-17-10)8-2-9(26-28(22,23)24)13(3-7(8)13)4-25-27(19,20)21/h5-9H,2-4H2,1H3,(H,14,15,16)(H2,19,20,21)(H2,22,23,24)/t7-,8+,9+,13?/m1/s1.
What are the key properties of [(2S,4S,5S)-4-[6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?
[(2S,4S,5S)-4-[6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate has a molecular weight of 435.27 g/mol, XLogP of 0.41, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-4-[6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate is sourced from PubChem (CID 58758365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).