[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate

C18H23N6O16P3 — CID 135509080

IUPAC[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate
SMILESC[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N6O16P3/c1-8(9-4-2-3-5-10(9)24(28)29)38-42(32,33)40-43(34,35)39-41(30,31)36-6-11-13(25)14(26)17(37-11)23-7-20-12-15(23)21-18(19)22-16(12)27/h2-5,7-8,11,13-14,17,25-26H,6H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H3,19,21,22,27)/t8-,11-,13-,14-,17-/m1/s1
InChIKeyNYWDUFBXCCSYMK-JPDTYCKISA-N
MW672.33 g/mol
LogP0.36
Rot. Bonds12

About [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate (PubChem CID 135509080) has the molecular formula C18H23N6O16P3 and a molecular weight of 672.33 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate
PubChem CID135509080
Molecular FormulaC18H23N6O16P3
Molecular Weight672.33 g/mol
Exact Mass672.04
IUPAC Name[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate
SMILESC[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N6O16P3/c1-8(9-4-2-3-5-10(9)24(28)29)38-42(32,33)40-43(34,35)39-41(30,31)36-6-11-13(25)14(26)17(37-11)23-7-20-12-15(23)21-18(19)22-16(12)27/h2-5,7-8,11,13-14,17,25-26H,6H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H3,19,21,22,27)/t8-,11-,13-,14-,17-/m1/s1
InChIKeyNYWDUFBXCCSYMK-JPDTYCKISA-N
XLogP0.36
TPSA331.24 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.33
LogP ≤ 50.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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2'(3')-O-(N-methyl)anthraniloylguanosine 5'-triphosphate
CID 135509141
7-Benzyl Guanine Monophosphate
CID 135566346
Phosphoaminophosphonic acid 3'-O-(N-methylanthraniloyl-2'-deoxyguanylate ester
CID 135509076
[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136138688
3'-O-(N-methylanthraniloyl)-2'-deoxyguanosine triphosphate
CID 136193079
[[[[(2S,3R,4S,5S)-5-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid
CID 44444982
(2R,3S,4R,5R)-5-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxy-2-(((hydroxy((hydroxy(thiophosphonooxy)phosphoryl)oxy)phosphoryl)oxy)methyl)tetrahydrofuran-3-yl 2-(methylamino)benzoate
CID 135520696
[(2R,3S,4R,5R)-2-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-(methylamino)benzoate
CID 136193078
(2R,3S,5R)-5-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-(((hydroxy(phosphonooxy)phosphoryl)oxy)methyl)tetrahydrofuran-3-yl 2-(methylamino)benzoate
CID 136070053
GP-1-668
CID 9847671

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate (CID 135509080) is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate is C[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate?
The InChIKey is NYWDUFBXCCSYMK-JPDTYCKISA-N. The full InChI is InChI=1S/C18H23N6O16P3/c1-8(9-4-2-3-5-10(9)24(28)29)38-42(32,33)40-43(34,35)39-41(30,31)36-6-11-13(25)14(26)17(37-11)23-7-20-12-15(23)21-18(19)22-16(12)27/h2-5,7-8,11,13-14,17,25-26H,6H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H3,19,21,22,27)/t8-,11-,13-,14-,17-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate?
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate has a molecular weight of 672.33 g/mol, XLogP of 0.36, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate is sourced from PubChem (CID 135509080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).