[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-[4-[3-[6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hexylamino]-3-oxopropyl]triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C51H62N12O18P2 — CID 171378345

IUPAC[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-[4-[3-[6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hexylamino]-3-oxopropyl]triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESCN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)NCCCCCCNC(=O)CCc3cn([C@H]4O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](O)[C@@H]5O)[C@@H](O)[C@H]4O)nn3)ccc21
InChIInChI=1S/C51H62N12O18P2/c1-60(2)29-11-14-33-35(20-29)77-36-21-30(61(3)4)12-15-34(36)51(33)32-13-9-27(19-31(32)50(70)80-51)47(69)54-18-8-6-5-7-17-53-39(64)16-10-28-22-63(59-58-28)49-44(68)42(66)38(79-49)24-76-83(73,74)81-82(71,72)75-23-37-41(65)43(67)48(78-37)62-26-57-40-45(52)55-25-56-46(40)62/h9,11-15,19-22,25-26,37-38,41-44,48-49,65-68H,5-8,10,16-18,23-24H2,1-4H3,(H,53,64)(H,54,69)(H,71,72)(H,73,74)(H2,52,55,56)/t37-,38-,41-,42-,43-,44-,48-,49+/m1/s1
InChIKeyPOZWVJYQYOYILU-FOJFBSLTSA-N
MW1193.07 g/mol
LogP1.93
Rot. Bonds23

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-[4-[3-[6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hexylamino]-3-oxopropyl]triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-[4-[3-[6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hexylamino]-3-oxopropyl]triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 171378345) has the molecular formula C51H62N12O18P2 and a molecular weight of 1193.07 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-[4-[3-[6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hexylamino]-3-oxopropyl]triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-[4-[3-[6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hexylamino]-3-oxopropyl]triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID171378345
Molecular FormulaC51H62N12O18P2
Molecular Weight1193.07 g/mol
Exact Mass1192.38
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-[4-[3-[6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hexylamino]-3-oxopropyl]triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESCN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)NCCCCCCNC(=O)CCc3cn([C@H]4O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](O)[C@@H]5O)[C@@H](O)[C@H]4O)nn3)ccc21
InChIInChI=1S/C51H62N12O18P2/c1-60(2)29-11-14-33-35(20-29)77-36-21-30(61(3)4)12-15-34(36)51(33)32-13-9-27(19-31(32)50(70)80-51)47(69)54-18-8-6-5-7-17-53-39(64)16-10-28-22-63(59-58-28)49-44(68)42(66)38(79-49)24-76-83(73,74)81-82(71,72)75-23-37-41(65)43(67)48(78-37)62-26-57-40-45(52)55-25-56-46(40)62/h9,11-15,19-22,25-26,37-38,41-44,48-49,65-68H,5-8,10,16-18,23-24H2,1-4H3,(H,53,64)(H,54,69)(H,71,72)(H,73,74)(H2,52,55,56)/t37-,38-,41-,42-,43-,44-,48-,49+/m1/s1
InChIKeyPOZWVJYQYOYILU-FOJFBSLTSA-N
XLogP1.93
TPSA402.21 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.07
LogP ≤ 51.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-[4-[3-[6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hexylamino]-3-oxopropyl]triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethyl]phosphonamidic acid
CID 11422792
CID 172640163
CID 172640163
[[(2R,3S,4R,5R)-5-[5-[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]butylamino]-3-oxo-1,2,4-triazin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10312915
CID 11593413
CID 11593413
[[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-[6-(methylamino)hexyl]phosphonamidic acid
CID 176826330
N-[6-[3-[4-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynylamino]-6-oxohexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 10290453
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate
CID 87347038
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-6-(propanoylamino)hexanoate
CID 73254833

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-[4-[3-[6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hexylamino]-3-oxopropyl]triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-[4-[3-[6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hexylamino]-3-oxopropyl]triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 171378345) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-[4-[3-[6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hexylamino]-3-oxopropyl]triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-[4-[3-[6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hexylamino]-3-oxopropyl]triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-[4-[3-[6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hexylamino]-3-oxopropyl]triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)NCCCCCCNC(=O)CCc3cn([C@H]4O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](O)[C@@H]5O)[C@@H](O)[C@H]4O)nn3)ccc21.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-[4-[3-[6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hexylamino]-3-oxopropyl]triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is POZWVJYQYOYILU-FOJFBSLTSA-N. The full InChI is InChI=1S/C51H62N12O18P2/c1-60(2)29-11-14-33-35(20-29)77-36-21-30(61(3)4)12-15-34(36)51(33)32-13-9-27(19-31(32)50(70)80-51)47(69)54-18-8-6-5-7-17-53-39(64)16-10-28-22-63(59-58-28)49-44(68)42(66)38(79-49)24-76-83(73,74)81-82(71,72)75-23-37-41(65)43(67)48(78-37)62-26-57-40-45(52)55-25-56-46(40)62/h9,11-15,19-22,25-26,37-38,41-44,48-49,65-68H,5-8,10,16-18,23-24H2,1-4H3,(H,53,64)(H,54,69)(H,71,72)(H,73,74)(H2,52,55,56)/t37-,38-,41-,42-,43-,44-,48-,49+/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-[4-[3-[6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hexylamino]-3-oxopropyl]triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-[4-[3-[6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hexylamino]-3-oxopropyl]triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 1193.07 g/mol, XLogP of 1.93, 23 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-[4-[3-[6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hexylamino]-3-oxopropyl]triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 171378345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).