[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate

C15H17FN4O11P2 — CID 140510414

IUPAC[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc2c(F)cc3c(=O)[nH]ncc(n1)c23
InChIInChI=1S/C15H17FN4O11P2/c1-15(23)12(21)10(5-29-33(27,28)31-32(24,25)26)30-14(15)20-4-7-8(16)2-6-11(7)9(19-20)3-17-18-13(6)22/h2-4,10,12,14,21,23H,5H2,1H3,(H,18,22)(H,27,28)(H2,24,25,26)/t10-,12-,14-,15-/m1/s1
InChIKeyREMOXPCQXMMZIH-PZTHBURQSA-N
MW510.26 g/mol
LogP-0.35
Rot. Bonds6

About [(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 140510414) has the molecular formula C15H17FN4O11P2 and a molecular weight of 510.26 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID140510414
Molecular FormulaC15H17FN4O11P2
Molecular Weight510.26 g/mol
Exact Mass510.04
IUPAC Name[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc2c(F)cc3c(=O)[nH]ncc(n1)c23
InChIInChI=1S/C15H17FN4O11P2/c1-15(23)12(21)10(5-29-33(27,28)31-32(24,25)26)30-14(15)20-4-7-8(16)2-6-11(7)9(19-20)3-17-18-13(6)22/h2-4,10,12,14,21,23H,5H2,1H3,(H,18,22)(H,27,28)(H2,24,25,26)/t10-,12-,14-,15-/m1/s1
InChIKeyREMOXPCQXMMZIH-PZTHBURQSA-N
XLogP-0.35
TPSA226.55 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500510.26
LogP ≤ 5-0.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate (CID 140510414) is [(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate is C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc2c(F)cc3c(=O)[nH]ncc(n1)c23.
What is the InChIKey of [(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is REMOXPCQXMMZIH-PZTHBURQSA-N. The full InChI is InChI=1S/C15H17FN4O11P2/c1-15(23)12(21)10(5-29-33(27,28)31-32(24,25)26)30-14(15)20-4-7-8(16)2-6-11(7)9(19-20)3-17-18-13(6)22/h2-4,10,12,14,21,23H,5H2,1H3,(H,18,22)(H,27,28)(H2,24,25,26)/t10-,12-,14-,15-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 510.26 g/mol, XLogP of -0.35, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(3-fluoro-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 140510414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).