[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

C11H16ClN5O13P3- — CID 154732911

IUPAC[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILES[H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)[C@@H](O)[C@@]2(C)Cl)C(=O)N1
InChIInChI=1S/C11H17ClN5O13P3/c1-11(12)6(18)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-6,9,18H,2H2,1H3,(H,23,24)(H,25,26)(H2,13,16,19)(H2,20,21,22)/p-1/t4-,5?,6-,9-,11-/m1/s1
InChIKeyZLJMNMRQNRPEOE-WDLLHSDVSA-M
MW554.65 g/mol
LogP-2.04
Rot. Bonds8

About [[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 154732911) has the molecular formula C11H16ClN5O13P3- and a molecular weight of 554.65 g/mol. Its IUPAC name is [[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
PubChem CID154732911
Molecular FormulaC11H16ClN5O13P3-
Molecular Weight554.65 g/mol
Exact Mass553.97
IUPAC Name[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILES[H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)[C@@H](O)[C@@]2(C)Cl)C(=O)N1
InChIInChI=1S/C11H17ClN5O13P3/c1-11(12)6(18)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-6,9,18H,2H2,1H3,(H,23,24)(H,25,26)(H2,13,16,19)(H2,20,21,22)/p-1/t4-,5?,6-,9-,11-/m1/s1
InChIKeyZLJMNMRQNRPEOE-WDLLHSDVSA-M
XLogP-2.04
TPSA273.02 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 5-2.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate with MolForge

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Related Compounds

CID 169408588
CID 169408588
calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 171036373
[[[(2S,3R,5R)-3-(hydroxymethyl)-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 138962038
[(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 156594921
[[(2S,3S,4R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155922385
9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-2-imino-5H-purin-6-one
CID 163199924
[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 154732909
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-purin-6-one;hydrate
CID 146674704
[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123828584
[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 147790216
2-imino-9-(3-methylbutyl)-5H-purin-6-one
CID 135742594
disodium;[[[3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 131674894

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The IUPAC name of [[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (CID 154732911) is [[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for [[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The canonical SMILES for [[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is [H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)[C@@H](O)[C@@]2(C)Cl)C(=O)N1.
What is the InChIKey of [[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The InChIKey is ZLJMNMRQNRPEOE-WDLLHSDVSA-M. The full InChI is InChI=1S/C11H17ClN5O13P3/c1-11(12)6(18)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-6,9,18H,2H2,1H3,(H,23,24)(H,25,26)(H2,13,16,19)(H2,20,21,22)/p-1/t4-,5?,6-,9-,11-/m1/s1.
What are the key properties of [[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 554.65 g/mol, XLogP of -2.04, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 154732911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).