[(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy methyl hydrogen phosphate

C10H13BrN5O7P — CID 140738377

IUPAC[(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy methyl hydrogen phosphate
SMILESCOP(=O)(O)OO[C@@H]1CC(O)[C@H](n2c(Br)nc3c(N)ncnc32)O1
InChIInChI=1S/C10H13BrN5O7P/c1-20-24(18,19)23-22-5-2-4(17)9(21-5)16-8-6(15-10(16)11)7(12)13-3-14-8/h3-5,9,17H,2H2,1H3,(H,18,19)(H2,12,13,14)/t4?,5-,9-/m1/s1
InChIKeyDZHKVRMLJFIVIK-KHYXMFBRSA-N
MW426.12 g/mol
LogP0.47
Rot. Bonds5

About [(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy methyl hydrogen phosphate

[(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy methyl hydrogen phosphate (PubChem CID 140738377) has the molecular formula C10H13BrN5O7P and a molecular weight of 426.12 g/mol. Its IUPAC name is [(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy methyl hydrogen phosphate
PubChem CID140738377
Molecular FormulaC10H13BrN5O7P
Molecular Weight426.12 g/mol
Exact Mass424.97
IUPAC Name[(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy methyl hydrogen phosphate
SMILESCOP(=O)(O)OO[C@@H]1CC(O)[C@H](n2c(Br)nc3c(N)ncnc32)O1
InChIInChI=1S/C10H13BrN5O7P/c1-20-24(18,19)23-22-5-2-4(17)9(21-5)16-8-6(15-10(16)11)7(12)13-3-14-8/h3-5,9,17H,2H2,1H3,(H,18,19)(H2,12,13,14)/t4?,5-,9-/m1/s1
InChIKeyDZHKVRMLJFIVIK-KHYXMFBRSA-N
XLogP0.47
TPSA164.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.12
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 153438407
[[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 171905851
bis[[5-[6-amino-8-(propan-2-ylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]oxy]-hydroxy-methoxyphosphanium
CID 176620392
sodium [(2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 24824598
(2R,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 42531062
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
(2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol
CID 57272137
(3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
CID 158727098
(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
CID 57131100
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870
(2R,3S,5R)-5-(6-amino-8-methoxypurin-9-yl)-2-methyloxolan-3-ol
CID 90728426
[(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 175087407

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy methyl hydrogen phosphate?
The IUPAC name of [(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy methyl hydrogen phosphate (CID 140738377) is [(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy methyl hydrogen phosphate.
What is the SMILES notation for [(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy methyl hydrogen phosphate?
The canonical SMILES for [(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy methyl hydrogen phosphate is COP(=O)(O)OO[C@@H]1CC(O)[C@H](n2c(Br)nc3c(N)ncnc32)O1.
What is the InChIKey of [(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy methyl hydrogen phosphate?
The InChIKey is DZHKVRMLJFIVIK-KHYXMFBRSA-N. The full InChI is InChI=1S/C10H13BrN5O7P/c1-20-24(18,19)23-22-5-2-4(17)9(21-5)16-8-6(15-10(16)11)7(12)13-3-14-8/h3-5,9,17H,2H2,1H3,(H,18,19)(H2,12,13,14)/t4?,5-,9-/m1/s1.
What are the key properties of [(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy methyl hydrogen phosphate?
[(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy methyl hydrogen phosphate has a molecular weight of 426.12 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy methyl hydrogen phosphate is sourced from PubChem (CID 140738377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).