9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one

C27H29F3N4O15P2 — CID 163853409

IUPAC9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
SMILESCP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O)OP(C)(=O)OC[C@H]1O[C@H](Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H29F3N4O15P2/c1-50(41,43-7-15-19(36)21(38)25(47-15)34-10-33-18-23(34)31-9-32-24(18)40)49-51(2,42)44-8-16-20(37)22(39)26(48-16)45-11-3-4-12-13(27(28,29)30)6-17(35)46-14(12)5-11/h3-6,9-10,15-16,19-22,25-26,36-39H,7-8H2,1-2H3,(H,31,32,40)/t15-,16-,19-,20-,21-,22-,25-,26+,50?,51?/m1/s1
InChIKeyABHXRWCWJPDKGK-MYHWYKRASA-N
MW768.48 g/mol
LogP1.09
Rot. Bonds11

About 9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one

9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 163853409) has the molecular formula C27H29F3N4O15P2 and a molecular weight of 768.48 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
PubChem CID163853409
Molecular FormulaC27H29F3N4O15P2
Molecular Weight768.48 g/mol
Exact Mass768.11
IUPAC Name9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
SMILESCP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O)OP(C)(=O)OC[C@H]1O[C@H](Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H29F3N4O15P2/c1-50(41,43-7-15-19(36)21(38)25(47-15)34-10-33-18-23(34)31-9-32-24(18)40)49-51(2,42)44-8-16-20(37)22(39)26(48-16)45-11-3-4-12-13(27(28,29)30)6-17(35)46-14(12)5-11/h3-6,9-10,15-16,19-22,25-26,36-39H,7-8H2,1-2H3,(H,31,32,40)/t15-,16-,19-,20-,21-,22-,25-,26+,50?,51?/m1/s1
InChIKeyABHXRWCWJPDKGK-MYHWYKRASA-N
XLogP1.09
TPSA264.22 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.48
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [[[[(2S,3R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 135965802
bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135474546
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175
[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 137317431
[(2R,3R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135533970
cobalt(3+);bis([3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate);tetrahydrate
CID 135534751
sodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135494348
[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
CID 135870282
[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate
CID 135485690
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphono phosphate
CID 174600246
9-[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136806578
9-[(2R,3S,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 137123205

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one (CID 163853409) is 9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one is CP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O)OP(C)(=O)OC[C@H]1O[C@H](Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)[C@H](O)[C@@H]1O.
What is the InChIKey of 9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
The InChIKey is ABHXRWCWJPDKGK-MYHWYKRASA-N. The full InChI is InChI=1S/C27H29F3N4O15P2/c1-50(41,43-7-15-19(36)21(38)25(47-15)34-10-33-18-23(34)31-9-32-24(18)40)49-51(2,42)44-8-16-20(37)22(39)26(48-16)45-11-3-4-12-13(27(28,29)30)6-17(35)46-14(12)5-11/h3-6,9-10,15-16,19-22,25-26,36-39H,7-8H2,1-2H3,(H,31,32,40)/t15-,16-,19-,20-,21-,22-,25-,26+,50?,51?/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 768.48 g/mol, XLogP of 1.09, 11 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 163853409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).