[(1S,13S,14R)-7-methyl-11-oxo-11λ4-thia-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3,5,7,9-tetraen-14-yl]methyl dihydrogen phosphate

C13H17N4O5PS — CID 58681742

IUPAC[(1S,13S,14R)-7-methyl-11-oxo-11λ4-thia-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3,5,7,9-tetraen-14-yl]methyl dihydrogen phosphate
SMILESCc1ncnc2c1nc1n2[C@H]2C[C@@H](COP(=O)(O)O)[C@H](C2)CS1=O
InChIInChI=1S/C13H17N4O5PS/c1-7-11-12(15-6-14-7)17-10-2-8(4-22-23(18,19)20)9(3-10)5-24(21)13(17)16-11/h6,8-10H,2-5H2,1H3,(H2,18,19,20)/t8-,9+,10-,24?/m0/s1
InChIKeyPQMILAOAUVODRW-HLOFHESESA-N
MW372.34 g/mol
LogP0.93
Rot. Bonds3

About [(1S,13S,14R)-7-methyl-11-oxo-11λ4-thia-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3,5,7,9-tetraen-14-yl]methyl dihydrogen phosphate

[(1S,13S,14R)-7-methyl-11-oxo-11λ4-thia-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3,5,7,9-tetraen-14-yl]methyl dihydrogen phosphate (PubChem CID 58681742) has the molecular formula C13H17N4O5PS and a molecular weight of 372.34 g/mol. Its IUPAC name is [(1S,13S,14R)-7-methyl-11-oxo-11λ4-thia-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3,5,7,9-tetraen-14-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1S,13S,14R)-7-methyl-11-oxo-11λ4-thia-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3,5,7,9-tetraen-14-yl]methyl dihydrogen phosphate
PubChem CID58681742
Molecular FormulaC13H17N4O5PS
Molecular Weight372.34 g/mol
Exact Mass372.07
IUPAC Name[(1S,13S,14R)-7-methyl-11-oxo-11λ4-thia-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3,5,7,9-tetraen-14-yl]methyl dihydrogen phosphate
SMILESCc1ncnc2c1nc1n2[C@H]2C[C@@H](COP(=O)(O)O)[C@H](C2)CS1=O
InChIInChI=1S/C13H17N4O5PS/c1-7-11-12(15-6-14-7)17-10-2-8(4-22-23(18,19)20)9(3-10)5-24(21)13(17)16-11/h6,8-10H,2-5H2,1H3,(H2,18,19,20)/t8-,9+,10-,24?/m0/s1
InChIKeyPQMILAOAUVODRW-HLOFHESESA-N
XLogP0.93
TPSA127.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,13S,14R)-7-methyl-11-oxo-11λ4-thia-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3,5,7,9-tetraen-14-yl]methyl dihydrogen phosphate with MolForge

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Related Compounds

(1S,2R,4S)-2-(6,8-dimethylpurin-9-yl)-4-(methoxymethyl)cyclopentan-1-ol
CID 159736641
[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 50916646
[(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate
CID 15954478
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
[(2R,3S,4R,5R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N,N-diethylethanamine
CID 50916476
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
CID 131880854
CID 131880854
9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-6,8-dimethylpurine
CID 167678513
[4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 78302111
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(8-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135407841
[(2S,5R)-5-[6-(2-methoxyethyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 155703606

Frequently Asked Questions

What is the IUPAC name of [(1S,13S,14R)-7-methyl-11-oxo-11λ4-thia-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3,5,7,9-tetraen-14-yl]methyl dihydrogen phosphate?
The IUPAC name of [(1S,13S,14R)-7-methyl-11-oxo-11λ4-thia-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3,5,7,9-tetraen-14-yl]methyl dihydrogen phosphate (CID 58681742) is [(1S,13S,14R)-7-methyl-11-oxo-11λ4-thia-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3,5,7,9-tetraen-14-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1S,13S,14R)-7-methyl-11-oxo-11λ4-thia-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3,5,7,9-tetraen-14-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(1S,13S,14R)-7-methyl-11-oxo-11λ4-thia-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3,5,7,9-tetraen-14-yl]methyl dihydrogen phosphate is Cc1ncnc2c1nc1n2[C@H]2C[C@@H](COP(=O)(O)O)[C@H](C2)CS1=O.
What is the InChIKey of [(1S,13S,14R)-7-methyl-11-oxo-11λ4-thia-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3,5,7,9-tetraen-14-yl]methyl dihydrogen phosphate?
The InChIKey is PQMILAOAUVODRW-HLOFHESESA-N. The full InChI is InChI=1S/C13H17N4O5PS/c1-7-11-12(15-6-14-7)17-10-2-8(4-22-23(18,19)20)9(3-10)5-24(21)13(17)16-11/h6,8-10H,2-5H2,1H3,(H2,18,19,20)/t8-,9+,10-,24?/m0/s1.
What are the key properties of [(1S,13S,14R)-7-methyl-11-oxo-11λ4-thia-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3,5,7,9-tetraen-14-yl]methyl dihydrogen phosphate?
[(1S,13S,14R)-7-methyl-11-oxo-11λ4-thia-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3,5,7,9-tetraen-14-yl]methyl dihydrogen phosphate has a molecular weight of 372.34 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13S,14R)-7-methyl-11-oxo-11λ4-thia-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3,5,7,9-tetraen-14-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 58681742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).