[[(2R,3S,4R,5R)-5-[6-[[4-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C46H47N7O18P2 — CID 162660409

IUPAC[[(2R,3S,4R,5R)-5-[6-[[4-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=C(NCCOCCOCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C46H47N7O18P2/c54-28-6-9-31-34(18-28)69-35-19-29(55)7-10-32(35)46(31)33-17-27(5-8-30(33)45(60)71-46)43(59)48-12-14-67-16-15-66-13-11-47-42(58)26-3-1-25(2-4-26)20-49-40-37-41(51-22-50-40)53(23-52-37)44-39(57)38(56)36(70-44)21-68-73(64,65)24-72(61,62)63/h1-10,17-19,22-23,36,38-39,44,54-57H,11-16,20-21,24H2,(H,47,58)(H,48,59)(H,64,65)(H,49,50,51)(H2,61,62,63)/t36-,38-,39-,44-/m1/s1
InChIKeyBBLIZEVKRMFCNZ-PNQPYDHWSA-N
MW1047.86 g/mol
LogP2.57
Rot. Bonds20

About [[(2R,3S,4R,5R)-5-[6-[[4-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[6-[[4-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 162660409) has the molecular formula C46H47N7O18P2 and a molecular weight of 1047.86 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-[[4-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[6-[[4-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID162660409
Molecular FormulaC46H47N7O18P2
Molecular Weight1047.86 g/mol
Exact Mass1047.25
IUPAC Name[[(2R,3S,4R,5R)-5-[6-[[4-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=C(NCCOCCOCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C46H47N7O18P2/c54-28-6-9-31-34(18-28)69-35-19-29(55)7-10-32(35)46(31)33-17-27(5-8-30(33)45(60)71-46)43(59)48-12-14-67-16-15-66-13-11-47-42(58)26-3-1-25(2-4-26)20-49-40-37-41(51-22-50-40)53(23-52-37)44-39(57)38(56)36(70-44)21-68-73(64,65)24-72(61,62)63/h1-10,17-19,22-23,36,38-39,44,54-57H,11-16,20-21,24H2,(H,47,58)(H,48,59)(H,64,65)(H,49,50,51)(H2,61,62,63)/t36-,38-,39-,44-/m1/s1
InChIKeyBBLIZEVKRMFCNZ-PNQPYDHWSA-N
XLogP2.57
TPSA362.03 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.86
LogP ≤ 52.57
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-[6-[[4-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[6-[[4-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-[6-[[4-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 162660409) is [[(2R,3S,4R,5R)-5-[6-[[4-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-[[4-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-[[4-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=C(NCCOCCOCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-[[4-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is BBLIZEVKRMFCNZ-PNQPYDHWSA-N. The full InChI is InChI=1S/C46H47N7O18P2/c54-28-6-9-31-34(18-28)69-35-19-29(55)7-10-32(35)46(31)33-17-27(5-8-30(33)45(60)71-46)43(59)48-12-14-67-16-15-66-13-11-47-42(58)26-3-1-25(2-4-26)20-49-40-37-41(51-22-50-40)53(23-52-37)44-39(57)38(56)36(70-44)21-68-73(64,65)24-72(61,62)63/h1-10,17-19,22-23,36,38-39,44,54-57H,11-16,20-21,24H2,(H,47,58)(H,48,59)(H,64,65)(H,49,50,51)(H2,61,62,63)/t36-,38-,39-,44-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[6-[[4-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,4R,5R)-5-[6-[[4-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 1047.86 g/mol, XLogP of 2.57, 20 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[6-[[4-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 162660409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).