[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[6-[6-[[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carbonyl]amino]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

C41H73N15O24P6 — CID 136927891

IUPAC[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[6-[6-[[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carbonyl]amino]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILESNc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCNC(=O)CCCCCNC(=O)C3CCN(c4nc(N5CCC(N)CC5)nc(N5CCC(N)CC5)n4)CC3)O2)c(=O)[nH]1
InChIInChI=1S/C41H73N15O24P6/c42-28-11-19-54(20-12-28)40-50-39(51-41(52-40)55-21-13-29(43)14-22-55)53-17-9-27(10-18-53)36(59)46-16-6-3-4-8-32(58)45-15-5-1-2-7-23-73-81(61,62)76-83(65,66)78-85(69,70)80-86(71,72)79-84(67,68)77-82(63,64)74-25-31-30(57)24-33(75-31)56-26-47-34-35(56)48-38(44)49-37(34)60/h26-31,33,57H,1-25,42-43H2,(H,45,58)(H,46,59)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H3,44,48,49,60)/t30-,31-,33-/m1/s1
InChIKeyKWTSAVBQBQDIQY-FMPXFOGJSA-N
MW1345.96 g/mol
LogP1.38
Rot. Bonds32

About [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[6-[6-[[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carbonyl]amino]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[6-[6-[[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carbonyl]amino]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 136927891) has the molecular formula C41H73N15O24P6 and a molecular weight of 1345.96 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[6-[6-[[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carbonyl]amino]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[6-[6-[[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carbonyl]amino]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
PubChem CID136927891
Molecular FormulaC41H73N15O24P6
Molecular Weight1345.96 g/mol
Exact Mass1345.34
IUPAC Name[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[6-[6-[[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carbonyl]amino]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILESNc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCNC(=O)CCCCCNC(=O)C3CCN(c4nc(N5CCC(N)CC5)nc(N5CCC(N)CC5)n4)CC3)O2)c(=O)[nH]1
InChIInChI=1S/C41H73N15O24P6/c42-28-11-19-54(20-12-28)40-50-39(51-41(52-40)55-21-13-29(43)14-22-55)53-17-9-27(10-18-53)36(59)46-16-6-3-4-8-32(58)45-15-5-1-2-7-23-73-81(61,62)76-83(65,66)78-85(69,70)80-86(71,72)79-84(67,68)77-82(63,64)74-25-31-30(57)24-33(75-31)56-26-47-34-35(56)48-38(44)49-37(34)60/h26-31,33,57H,1-25,42-43H2,(H,45,58)(H,46,59)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H3,44,48,49,60)/t30-,31-,33-/m1/s1
InChIKeyKWTSAVBQBQDIQY-FMPXFOGJSA-N
XLogP1.38
TPSA566.09 Ų
H-Bond Donors13
H-Bond Acceptors30
Rotatable Bonds32
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001345.96
LogP ≤ 51.38
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[6-[6-[[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carbonyl]amino]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate
CID 136994261
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [azidomethoxy(hydroxy)phosphoryl] hydrogen phosphate
CID 175032329
[6-aminohexoxy(oxido)phosphoryl] [[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 140603354
[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate
CID 170732539
sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 155888686
sodium;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;hydrate
CID 135705227

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[6-[6-[[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carbonyl]amino]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The IUPAC name of [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[6-[6-[[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carbonyl]amino]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (CID 136927891) is [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[6-[6-[[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carbonyl]amino]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[6-[6-[[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carbonyl]amino]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The canonical SMILES for [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[6-[6-[[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carbonyl]amino]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCNC(=O)CCCCCNC(=O)C3CCN(c4nc(N5CCC(N)CC5)nc(N5CCC(N)CC5)n4)CC3)O2)c(=O)[nH]1.
What is the InChIKey of [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[6-[6-[[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carbonyl]amino]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The InChIKey is KWTSAVBQBQDIQY-FMPXFOGJSA-N. The full InChI is InChI=1S/C41H73N15O24P6/c42-28-11-19-54(20-12-28)40-50-39(51-41(52-40)55-21-13-29(43)14-22-55)53-17-9-27(10-18-53)36(59)46-16-6-3-4-8-32(58)45-15-5-1-2-7-23-73-81(61,62)76-83(65,66)78-85(69,70)80-86(71,72)79-84(67,68)77-82(63,64)74-25-31-30(57)24-33(75-31)56-26-47-34-35(56)48-38(44)49-37(34)60/h26-31,33,57H,1-25,42-43H2,(H,45,58)(H,46,59)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H3,44,48,49,60)/t30-,31-,33-/m1/s1.
What are the key properties of [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[6-[6-[[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carbonyl]amino]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[6-[6-[[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carbonyl]amino]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1345.96 g/mol, XLogP of 1.38, 32 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[6-[6-[[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carbonyl]amino]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 136927891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).