[(2R,3R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-amino-5-bromobenzoate

C17H19BrN5O15P3 — CID 172873299

IUPAC[(2R,3R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-amino-5-bromobenzoate
SMILESNc1ccc(Br)cc1C(=O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C17H19BrN5O15P3/c18-7-1-2-9(19)8(3-7)17(26)36-13-12(24)10(4-34-40(30,31)38-41(32,33)37-39(27,28)29)35-16(13)23-6-22-11-14(23)20-5-21-15(11)25/h1-3,5-6,10,12-13,16,24H,4,19H2,(H,30,31)(H,32,33)(H,20,21,25)(H2,27,28,29)/t10-,12-,13-,16-/m1/s1
InChIKeyGOPCYZPAIPGCOR-XNIJJKJLSA-N
MW706.18 g/mol
LogP0.29
Rot. Bonds10

About [(2R,3R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-amino-5-bromobenzoate

[(2R,3R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-amino-5-bromobenzoate (PubChem CID 172873299) has the molecular formula C17H19BrN5O15P3 and a molecular weight of 706.18 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-amino-5-bromobenzoate
PubChem CID172873299
Molecular FormulaC17H19BrN5O15P3
Molecular Weight706.18 g/mol
Exact Mass704.93
IUPAC Name[(2R,3R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-amino-5-bromobenzoate
SMILESNc1ccc(Br)cc1C(=O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C17H19BrN5O15P3/c18-7-1-2-9(19)8(3-7)17(26)36-13-12(24)10(4-34-40(30,31)38-41(32,33)37-39(27,28)29)35-16(13)23-6-22-11-14(23)20-5-21-15(11)25/h1-3,5-6,10,12-13,16,24H,4,19H2,(H,30,31)(H,32,33)(H,20,21,25)(H2,27,28,29)/t10-,12-,13-,16-/m1/s1
InChIKeyGOPCYZPAIPGCOR-XNIJJKJLSA-N
XLogP0.29
TPSA305.17 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.18
LogP ≤ 50.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate
CID 172873666
[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate
CID 172874567
bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135474546
[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate
CID 172873717
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-bromobenzoate
CID 172873701
[(2R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 174154046
[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 170421052
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136962826
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 20775456
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175
[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
CID 135870282
[3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 135508836

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-amino-5-bromobenzoate?
The IUPAC name of [(2R,3R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-amino-5-bromobenzoate (CID 172873299) is [(2R,3R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-amino-5-bromobenzoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-amino-5-bromobenzoate is Nc1ccc(Br)cc1C(=O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]cnc21.
What is the InChIKey of [(2R,3R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-amino-5-bromobenzoate?
The InChIKey is GOPCYZPAIPGCOR-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H19BrN5O15P3/c18-7-1-2-9(19)8(3-7)17(26)36-13-12(24)10(4-34-40(30,31)38-41(32,33)37-39(27,28)29)35-16(13)23-6-22-11-14(23)20-5-21-15(11)25/h1-3,5-6,10,12-13,16,24H,4,19H2,(H,30,31)(H,32,33)(H,20,21,25)(H2,27,28,29)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-amino-5-bromobenzoate?
[(2R,3R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-amino-5-bromobenzoate has a molecular weight of 706.18 g/mol, XLogP of 0.29, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 172873299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).