[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-bromophenoxy)-hydroxyphosphoryl] hydrogen phosphate

C16H19BrN5O13P3 — CID 87329546

IUPAC[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-bromophenoxy)-hydroxyphosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc2ccc(Br)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H19BrN5O13P3/c17-8-1-3-9(4-2-8)33-37(27,28)35-38(29,30)34-36(25,26)31-5-10-12(23)13(24)16(32-10)22-7-21-11-14(18)19-6-20-15(11)22/h1-4,6-7,10,12-13,16,23-24H,5H2,(H,25,26)(H,27,28)(H,29,30)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1
InChIKeyHSQQXVFLVMKUBI-XNIJJKJLSA-N
MW662.18 g/mol
LogP1.22
Rot. Bonds10

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-bromophenoxy)-hydroxyphosphoryl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-bromophenoxy)-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 87329546) has the molecular formula C16H19BrN5O13P3 and a molecular weight of 662.18 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-bromophenoxy)-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-bromophenoxy)-hydroxyphosphoryl] hydrogen phosphate
PubChem CID87329546
Molecular FormulaC16H19BrN5O13P3
Molecular Weight662.18 g/mol
Exact Mass660.94
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-bromophenoxy)-hydroxyphosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc2ccc(Br)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H19BrN5O13P3/c17-8-1-3-9(4-2-8)33-37(27,28)35-38(29,30)34-36(25,26)31-5-10-12(23)13(24)16(32-10)22-7-21-11-14(18)19-6-20-15(11)22/h1-4,6-7,10,12-13,16,23-24H,5H2,(H,25,26)(H,27,28)(H,29,30)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1
InChIKeyHSQQXVFLVMKUBI-XNIJJKJLSA-N
XLogP1.22
TPSA268.13 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.18
LogP ≤ 51.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-bromophenoxy)-hydroxyphosphoryl] hydrogen phosphate with MolForge

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Related Compounds

CID 172640163
CID 172640163
[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 89379870
[[(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
[[(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,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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 10533593
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate;azane
CID 71681298
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300
CID 11593413
CID 11593413
ATP (magnesium)
CID 171714189
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 122551605

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] [(4-bromophenoxy)-hydroxyphosphoryl] hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-bromophenoxy)-hydroxyphosphoryl] hydrogen phosphate (CID 87329546) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-bromophenoxy)-hydroxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-bromophenoxy)-hydroxyphosphoryl] hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-bromophenoxy)-hydroxyphosphoryl] hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc2ccc(Br)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-bromophenoxy)-hydroxyphosphoryl] hydrogen phosphate?
The InChIKey is HSQQXVFLVMKUBI-XNIJJKJLSA-N. The full InChI is InChI=1S/C16H19BrN5O13P3/c17-8-1-3-9(4-2-8)33-37(27,28)35-38(29,30)34-36(25,26)31-5-10-12(23)13(24)16(32-10)22-7-21-11-14(18)19-6-20-15(11)22/h1-4,6-7,10,12-13,16,23-24H,5H2,(H,25,26)(H,27,28)(H,29,30)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-bromophenoxy)-hydroxyphosphoryl] hydrogen phosphate?
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-bromophenoxy)-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 662.18 g/mol, XLogP of 1.22, 10 rotatable bonds, 6 hydrogen bond donors, and 15 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] [(4-bromophenoxy)-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 87329546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).