2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-7-methylpurin-9-ium-6-olate

C11H19N6O13P3 — CID 122185825

IUPAC2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-7-methylpurin-9-ium-6-olate
SMILESCn1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21
InChIInChI=1S/C11H19N6O13P3/c1-16-3-17(8-5(16)9(20)14-11(12)13-8)10-7(19)6(18)4(29-10)2-28-33(26,27)30-32(24,25)15-31(21,22)23/h3-4,6-7,10,18-19H,2H2,1H3,(H7-,12,13,14,15,20,21,22,23,24,25,26,27)/t4-,6-,7-,10-/m1/s1
InChIKeyWTRCWHVZWTUETP-KQYNXXCUSA-N
MW536.22 g/mol
LogP-3.55
Rot. Bonds8

About 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-7-methylpurin-9-ium-6-olate

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-7-methylpurin-9-ium-6-olate (PubChem CID 122185825) has the molecular formula C11H19N6O13P3 and a molecular weight of 536.22 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-7-methylpurin-9-ium-6-olate.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-7-methylpurin-9-ium-6-olate
PubChem CID122185825
Molecular FormulaC11H19N6O13P3
Molecular Weight536.22 g/mol
Exact Mass536.02
IUPAC Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-7-methylpurin-9-ium-6-olate
SMILESCn1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21
InChIInChI=1S/C11H19N6O13P3/c1-16-3-17(8-5(16)9(20)14-11(12)13-8)10-7(19)6(18)4(29-10)2-28-33(26,27)30-32(24,25)15-31(21,22)23/h3-4,6-7,10,18-19H,2H2,1H3,(H7-,12,13,14,15,20,21,22,23,24,25,26,27)/t4-,6-,7-,10-/m1/s1
InChIKeyWTRCWHVZWTUETP-KQYNXXCUSA-N
XLogP-3.55
TPSA295.98 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.22
LogP ≤ 5-3.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-7-methylpurin-9-ium-6-olate with MolForge

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Related Compounds

2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate
CID 137133321
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate
CID 10363021
2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate;tris(N,N-diethylethanamine)
CID 135857446
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphanyl hydrogen phosphate
CID 135566448
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphinate
CID 136961898
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphinothioyl] hydrogen phosphate
CID 138403146
disodium;[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 172641500
[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 137169158
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 153411207
2-[2-[[(2S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 148734821
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid
CID 164575475
bis([(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate);bis(yttrium)
CID 140926149

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-7-methylpurin-9-ium-6-olate?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-7-methylpurin-9-ium-6-olate (CID 122185825) is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-7-methylpurin-9-ium-6-olate.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-7-methylpurin-9-ium-6-olate?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-7-methylpurin-9-ium-6-olate is Cn1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-7-methylpurin-9-ium-6-olate?
The InChIKey is WTRCWHVZWTUETP-KQYNXXCUSA-N. The full InChI is InChI=1S/C11H19N6O13P3/c1-16-3-17(8-5(16)9(20)14-11(12)13-8)10-7(19)6(18)4(29-10)2-28-33(26,27)30-32(24,25)15-31(21,22)23/h3-4,6-7,10,18-19H,2H2,1H3,(H7-,12,13,14,15,20,21,22,23,24,25,26,27)/t4-,6-,7-,10-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-7-methylpurin-9-ium-6-olate?
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-7-methylpurin-9-ium-6-olate has a molecular weight of 536.22 g/mol, XLogP of -3.55, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-7-methylpurin-9-ium-6-olate is sourced from PubChem (CID 122185825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).