N-[6-[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphinothioyl]oxyhexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C40H44N6O16P2S2 — CID 56659165

IUPACN-[6-[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphinothioyl]oxyhexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OCC(O)COP(O)(=S)OCCCCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C40H44N6O16P2S2/c41-35-32-36(44-19-43-35)46(20-45-32)38-34(51)33(50)31(61-38)18-59-64(55,66)58-17-24(49)16-57-63(54,65)56-12-4-2-1-3-11-42-37(52)21-5-8-25-28(13-21)40(62-39(25)53)26-9-6-22(47)14-29(26)60-30-15-23(48)7-10-27(30)40/h5-10,13-15,19-20,24,31,33-34,38,47-51H,1-4,11-12,16-18H2,(H,42,52)(H,54,65)(H,55,66)(H2,41,43,44)/t24?,31-,33-,34-,38-,63?,64?/m1/s1
InChIKeyYOIONTRUOOOFBB-HDAPLZAESA-N
MW990.90 g/mol
LogP3.68
Rot. Bonds19

About N-[6-[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphinothioyl]oxyhexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

N-[6-[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphinothioyl]oxyhexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 56659165) has the molecular formula C40H44N6O16P2S2 and a molecular weight of 990.90 g/mol. Its IUPAC name is N-[6-[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphinothioyl]oxyhexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound NameN-[6-[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphinothioyl]oxyhexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID56659165
Molecular FormulaC40H44N6O16P2S2
Molecular Weight990.90 g/mol
Exact Mass990.17
IUPAC NameN-[6-[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphinothioyl]oxyhexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OCC(O)COP(O)(=S)OCCCCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C40H44N6O16P2S2/c41-35-32-36(44-19-43-35)46(20-45-32)38-34(51)33(50)31(61-38)18-59-64(55,66)58-17-24(49)16-57-63(54,65)56-12-4-2-1-3-11-42-37(52)21-5-8-25-28(13-21)40(62-39(25)53)26-9-6-22(47)14-29(26)60-30-15-23(48)7-10-27(30)40/h5-10,13-15,19-20,24,31,33-34,38,47-51H,1-4,11-12,16-18H2,(H,42,52)(H,54,65)(H,55,66)(H2,41,43,44)/t24?,31-,33-,34-,38-,63?,64?/m1/s1
InChIKeyYOIONTRUOOOFBB-HDAPLZAESA-N
XLogP3.68
TPSA318.85 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.90
LogP ≤ 53.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[6-[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphinothioyl]oxyhexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphinothioyl]oxyhexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of N-[6-[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphinothioyl]oxyhexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 56659165) is N-[6-[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphinothioyl]oxyhexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for N-[6-[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphinothioyl]oxyhexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for N-[6-[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphinothioyl]oxyhexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OCC(O)COP(O)(=S)OCCCCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[6-[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphinothioyl]oxyhexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is YOIONTRUOOOFBB-HDAPLZAESA-N. The full InChI is InChI=1S/C40H44N6O16P2S2/c41-35-32-36(44-19-43-35)46(20-45-32)38-34(51)33(50)31(61-38)18-59-64(55,66)58-17-24(49)16-57-63(54,65)56-12-4-2-1-3-11-42-37(52)21-5-8-25-28(13-21)40(62-39(25)53)26-9-6-22(47)14-29(26)60-30-15-23(48)7-10-27(30)40/h5-10,13-15,19-20,24,31,33-34,38,47-51H,1-4,11-12,16-18H2,(H,42,52)(H,54,65)(H,55,66)(H2,41,43,44)/t24?,31-,33-,34-,38-,63?,64?/m1/s1.
What are the key properties of N-[6-[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphinothioyl]oxyhexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
N-[6-[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphinothioyl]oxyhexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 990.90 g/mol, XLogP of 3.68, 19 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphinothioyl]oxyhexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 56659165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).