[(2R,3S,4R,5R)-5-[4-(3-bicyclo[3.1.0]hexanylamino)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid

C18H24ClN4O7P — CID 166784002

IUPAC[(2R,3S,4R,5R)-5-[4-(3-bicyclo[3.1.0]hexanylamino)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
SMILESCP(=O)(O)OOC[C@H]1O[C@@H](n2ccc3c(NC4CC5CC5C4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H24ClN4O7P/c1-31(26,27)30-28-7-12-13(24)14(25)17(29-12)23-3-2-11-15(21-18(19)22-16(11)23)20-10-5-8-4-9(8)6-10/h2-3,8-10,12-14,17,24-25H,4-7H2,1H3,(H,26,27)(H,20,21,22)/t8?,9?,10?,12-,13-,14-,17-/m1/s1
InChIKeyMJKIUFQHIGLHBF-NNRWPYERSA-N
MW474.84 g/mol
LogP1.68
Rot. Bonds7

About [(2R,3S,4R,5R)-5-[4-(3-bicyclo[3.1.0]hexanylamino)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid

[(2R,3S,4R,5R)-5-[4-(3-bicyclo[3.1.0]hexanylamino)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid (PubChem CID 166784002) has the molecular formula C18H24ClN4O7P and a molecular weight of 474.84 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-(3-bicyclo[3.1.0]hexanylamino)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[4-(3-bicyclo[3.1.0]hexanylamino)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
PubChem CID166784002
Molecular FormulaC18H24ClN4O7P
Molecular Weight474.84 g/mol
Exact Mass474.11
IUPAC Name[(2R,3S,4R,5R)-5-[4-(3-bicyclo[3.1.0]hexanylamino)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
SMILESCP(=O)(O)OOC[C@H]1O[C@@H](n2ccc3c(NC4CC5CC5C4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H24ClN4O7P/c1-31(26,27)30-28-7-12-13(24)14(25)17(29-12)23-3-2-11-15(21-18(19)22-16(11)23)20-10-5-8-4-9(8)6-10/h2-3,8-10,12-14,17,24-25H,4-7H2,1H3,(H,26,27)(H,20,21,22)/t8?,9?,10?,12-,13-,14-,17-/m1/s1
InChIKeyMJKIUFQHIGLHBF-NNRWPYERSA-N
XLogP1.68
TPSA148.19 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.84
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

[(2R,3S,4R,5R)-5-[2-chloro-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
CID 166784065
[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
CID 166783998
[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
CID 166784047
[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphoryl]oxymethyl methyl carbonate
CID 166784050
(2R,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl(pyridin-3-yloxy)phosphoryl]peroxymethyl]oxolane-3,4-diol
CID 166784027
[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
CID 166783972
[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3,3-dimethyl-2-oxobutoxy)phosphinic acid
CID 146473005
[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methanesulfonamido)propan-2-yl]phosphonic acid
CID 153359006
[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphinic acid
CID 146472804
[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 146472843
[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methylsulfonylpropan-2-yl]phosphonic acid
CID 164953938
[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid
CID 146472965

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-(3-bicyclo[3.1.0]hexanylamino)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[4-(3-bicyclo[3.1.0]hexanylamino)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid (CID 166784002) is [(2R,3S,4R,5R)-5-[4-(3-bicyclo[3.1.0]hexanylamino)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-(3-bicyclo[3.1.0]hexanylamino)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[4-(3-bicyclo[3.1.0]hexanylamino)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid is CP(=O)(O)OOC[C@H]1O[C@@H](n2ccc3c(NC4CC5CC5C4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[4-(3-bicyclo[3.1.0]hexanylamino)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid?
The InChIKey is MJKIUFQHIGLHBF-NNRWPYERSA-N. The full InChI is InChI=1S/C18H24ClN4O7P/c1-31(26,27)30-28-7-12-13(24)14(25)17(29-12)23-3-2-11-15(21-18(19)22-16(11)23)20-10-5-8-4-9(8)6-10/h2-3,8-10,12-14,17,24-25H,4-7H2,1H3,(H,26,27)(H,20,21,22)/t8?,9?,10?,12-,13-,14-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[4-(3-bicyclo[3.1.0]hexanylamino)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid?
[(2R,3S,4R,5R)-5-[4-(3-bicyclo[3.1.0]hexanylamino)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid has a molecular weight of 474.84 g/mol, XLogP of 1.68, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[4-(3-bicyclo[3.1.0]hexanylamino)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid is sourced from PubChem (CID 166784002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).